TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 25 27  0  0  0  0            999 V2000
   12.3047   -1.2593    0.0000 O   0  0
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.3382   -2.9741    0.0000 S   0  0
    6.8047   -3.2855    0.0000 C   0  0
    7.5547   -4.5845    0.0000 C   0  0
    9.0547   -4.5845    0.0000 C   0  0
    9.8047   -3.2855    0.0000 C   0  0
    9.0547   -1.9864    0.0000 C   0  0
    7.5547   -1.9865    0.0000 C   0  0
    6.5517   -0.8722    0.0000 C   0  0
    6.8522    0.5955    0.0000 C   0  0
    7.1530    2.0651    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  2  0
 12 13  1  0
 13  5  2  0
 13 14  1  0
 14 15  3  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 20  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15178

> <plate>
PLATE 001

> <well>
A2

> <supplier_cmpd_name>
SC-202671

> <ctcr_id>
2558

> <supplier_cmpd_id>
T2234

> <smiles>
O.O=C(Nc1sc2CCCCc2c1C#N)c3cccc4ccccc34

> <pd_targets>
{MAPK9,MAPK10,MAPK8}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","JNK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS3229I22,"N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-1-naphthamide","N(3Cyano4,5,6,7tetrahydro1benzothien2yl)1naphthamide",CCG-206860,CCG206860,T2234,"EMD 420136",SC-202671,420136}

> <pdid>
PD003805

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16760525}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 22 24  0  0  0  0            999 V2000
   -3.2259   -8.8591    0.0000 C   0  0
   -1.7581   -9.1683    0.0000 O   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.1812   -9.7838    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -2.6917   -6.3197    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 10  1  0
 20 13  1  0
  8 21  2  0
 21  3  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15179

> <plate>
PLATE 001

> <well>
A3

> <supplier_cmpd_name>
BIIB-021

> <ctcr_id>
3524

> <supplier_cmpd_id>
T2286

> <smiles>
COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1,HSP90B1,CARM1}

> <pathway_gtopdb>
{"Other cytosolic protein","Other membrane protein","Epigenetic regulator",Writer,"Protein methyltransferase","Protein arginine methyltransferase"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Heat shock proteins","L-Arginine turnover","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Immune System","Gene expression (Transcription)",Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Cytokine Signaling in Immune system","RNA Polymeras
e II Transcription","Mitotic G2-G2/M phases","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Signaling by Interleukins","Generi
c Transcription Pathway","G2/M Transition","Interleukin-4 and Interleukin-13 signaling","Transcriptional Regulation by TP53","Centrosome maturation","The role of GTSE1 in G2/M progression after G2 che
ckpoint","TP53 Regulates Transcription of Cell Cycle Genes","Loss of proteins required for interphase microtubule organization from the centrosome","TP53 Regulates Transcription of Genes Involved in G
2 Cell Cycle Arrest","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{HSP90AA1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{BIIB021,848695-25-0,848695250,"6-chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine","6chloro9((4methoxy3,5dimethylpyridin2yl)methyl)9Hpurin2amine",BIIB-021,CNF2024,"BIIB 021",UNI
I-851B9FQ7Q0,UNII851B9FQ7Q0,CNF-2024,"6-Chloro-9-((4-Methoxy-3,5-Dimethylpyridin-2-Yl)methyl)-9h-Purin-2-Amine","6Chloro9((4Methoxy3,5Dimethylpyridin2Yl)methyl)9hPurin2Amine",CHEMBL467399,CHEBI:90687,
8,T2286,S1175}

> <pdid>
PD011103

> <targets>
{HSP,HSP (e.g. HSP90),Autophagy}

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

> <pubchem_cids>
{16736529}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 31 32  0  0  1  0            999 V2000
   15.0356    1.3354    0.0000 C   0  0
   14.7321   -0.1336    0.0000 C   0  0
   15.8528   -1.1306    0.0000 C   0  0
   13.3077   -0.6064    0.0000 O   0  0
   13.0040   -2.0761    0.0000 C   0  0
   14.1247   -3.0731    0.0000 O   0  0
   11.5796   -2.5489    0.0000 C   0  0
   11.2759   -4.0187    0.0000 C   0  0
    9.8515   -4.4915    0.0000 C   0  0
    9.5478   -5.9613    0.0000 C   0  0
    8.1234   -6.4341    0.0000 C   0  0
    7.0011   -5.4376    0.0000 C   0  0
    5.5792   -5.9096    0.0000 C   0  0  1  0  0  0
    4.3516   -5.0476    0.0000 C   0  0  1  0  0  0
    4.3275   -3.5478    0.0000 O   0  0
    3.1525   -5.9487    0.0000 C   0  0
    3.6389   -7.3677    0.0000 C   0  0  1  0  0  0
    2.7842   -8.6004    0.0000 O   0  0
    5.1256   -7.3260    0.0000 C   0  0  2  0  0  0
    6.0248   -8.5277    0.0000 C   0  0
    5.4345   -9.9076    0.0000 C   0  0
    6.3337  -11.1092    0.0000 C   0  0  1  0  0  0
    7.8231  -10.9310    0.0000 O   0  0
    5.7435  -12.4891    0.0000 C   0  0
    6.6426  -13.6908    0.0000 C   0  0
    6.0524  -15.0707    0.0000 C   0  0
    6.9493  -16.2730    0.0000 C   0  0
    6.3566  -17.6509    0.0000 C   0  0
    4.8669  -17.8266    0.0000 C   0  0
    3.9700  -16.6243    0.0000 C   0  0
    4.5627  -15.2463    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 13  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15180

> <plate>
PLATE 001

> <well>
A4

> <supplier_cmpd_name>
Latanoprost

> <ctcr_id>
1091

> <supplier_cmpd_id>
T2528

> <smiles>
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc2ccccc2

> <pd_targets>
{PTGFR,MAPT,MAPK1,KMT2A,MEN1,KDM4E,ABCB11,PTGER1}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Epigenetic regulator",Transporter,"Family A G protein-coupled receptor",Kinase,Reader,Eraser,"Primary active transporter","Small molecule recepto
r (family A GPCR)","Protein Kinase",Bromodomain,"Lysine demethylase","ATP-binding cassette","Lipid-like ligand receptor (family A GPCR)","CMGC protein kinase group","Jumonji domain-containing","ABCB s
ubfamily","Prostanoid receptor","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","ATP-binding cassette transporter family","Prostanoid receptors","CMGC: Containing CD
K",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Immune System",Metabolism,"Signaling by GPCR","Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids","GPCR ligand binding","Neu
rotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Activation of NMDA receptors and postsynapt
ic events","Toll Like Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","Eicosanoid ligand-binding receptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma me
mbrane","Synthesis of bile acids and bile salts","Prostanoid ligand receptors","Activation of AMPK downstream of NMDARs","MAP kinase activation","Synthesis of bile acids and bile salts via 7alpha-hydr
oxycholesterol","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGFR}

> <broad_moa>
{"prostanoid receptor agonist"}

> <synonyms>
{130209-82-4,130209824,"130209 82 4",Xalatan,PhXA41,PHXA-41,PHXA41,"PHXA 41","PhXA 41",XA41,UNII-6Z5B6HVF6O,UNII6Z5B6HVF6O,"UNII 6Z5B6HVF6O","Latanoprost, ethanol solution",6Z5B6HVF6O,CHEBI:6384,MFCD0
0216074,XA-41,"XA 41",T-2345,T2345,"T 2345",Catioprost,SMR000466354,"Xalatan (TN)","latanoprost (isopropyl ester)",latanoprostum,T2528,SAM001246671,Latanoprost,CPD000466354}

> <pdid>
PD002939

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5311221}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15181

> <plate>
PLATE 001

> <well>
A5

> <supplier_cmpd_name>
Beta-Tetralone

> <ctcr_id>
11693

> <supplier_cmpd_id>
T0660

> <smiles>
O=C1CCc2ccccc2C1

> <pd_targets>
{CYP2A6,CYP2A5}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2A","Cytochrome P450 2A6","Cytochrome P450 2A5"}

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

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ETATETRALON,2-Tetralone,2Tetralone,beta-Tetralone,betaTetralone,530-93-8,530938,"3,4-Dihydro-1H-naphthalen-2-one","3,4Dihydro1Hnaphthalen2one","1,2,3,4-Tetrahydro-2-naphthalenone","1,2,3,4Tetrahydro2
naphthalenone","3,4-dihydronaphthalen-2(1H)-one","3,4dihydronaphthalen2(1H)one","1,2,3,4-Tetrahydronaphthalen-2-one","1,2,3,4Tetrahydronaphthalen2one","2(1H)-Naphthalenone, 3,4-dihydro-","2(1H)Naphtha
lenone, 3,4dihydro",.beta.-Tetralone,.beta.Tetralone,3,4-Dihy,4Dihy,T0660,Beta-Tetralone}

> <pdid>
PD055457

> <targets>
{CYP2A}

> <classes>
{Metabolism}

> <pubchem_cids>
{68266}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 68 70  0  0  1  0            999 V2000
   10.3632   13.5302    0.0000 C   0  0
    9.0643   12.7800    0.0000 C   0  0
    7.7653   13.5301    0.0000 C   0  0
    9.0636   11.2791    0.0000 C   0  0
    7.7640   10.5284    0.0000 C   0  0
    7.7634    9.0276    0.0000 C   0  0
    6.4638    8.2769    0.0000 C   0  0  1  0  0  0
    5.1649    9.0271    0.0000 C   0  0
    6.4632    6.7761    0.0000 C   0  0
    5.1636    6.0254    0.0000 C   0  0
    5.1630    4.5246    0.0000 C   0  0
    3.8634    3.7739    0.0000 C   0  0  1  0  0  0
    2.5644    4.5240    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2623   -2.2495    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7977    1.4928    0.0000 O   0  0
   -6.4945   -0.7546    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   31.0254   13.5302    0.0000 C   0  0
   29.7265   12.7800    0.0000 C   0  0
   28.4276   13.5301    0.0000 C   0  0
   29.7259   11.2791    0.0000 C   0  0
   28.4263   10.5284    0.0000 C   0  0
   28.4257    9.0276    0.0000 C   0  0
   27.1261    8.2769    0.0000 C   0  0  2  0  0  0
   25.8271    9.0271    0.0000 C   0  0
   27.1255    6.7761    0.0000 C   0  0
   25.8259    6.0254    0.0000 C   0  0
   25.8252    4.5246    0.0000 C   0  0
   24.5256    3.7739    0.0000 C   0  0  2  0  0  0
   23.2267    4.5240    0.0000 C   0  0
   24.5250    2.2731    0.0000 C   0  0
   23.2254    1.5224    0.0000 C   0  0
   23.2248    0.0216    0.0000 C   0  0
   21.9613   -0.7500    0.0000 C   0  0  1  0  0  0
   21.9246   -2.2495    0.0000 C   0  0
   21.9613    0.7500    0.0000 C   0  0
   20.6623    1.5000    0.0000 C   0  0
   19.3632    0.7500    0.0000 C   0  0
   18.0642    1.5000    0.0000 C   0  0
   18.0642    3.0000    0.0000 C   0  0
   16.7651    0.7500    0.0000 C   0  0
   15.4638    1.4977    0.0000 O   0  0
   14.1652    0.7454    0.0000 C   0  0
   12.8646    1.4928    0.0000 O   0  0
   14.1678   -0.7546    0.0000 C   0  0
   16.7652   -0.7500    0.0000 C   0  0
   15.4661   -1.5000    0.0000 C   0  0
   18.0642   -1.5000    0.0000 C   0  0
   18.0642   -3.0000    0.0000 C   0  0
   19.3632   -0.7500    0.0000 C   0  0
   20.6623   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 21  1  0
 33 34  1  0
 34 17  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 58 63  2  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  2  0
 67 55  1  0
 67 68  1  0
 68 51  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15182

> <plate>
PLATE 001

> <well>
A6

> <supplier_cmpd_name>
Vitamin E Acetate

> <ctcr_id>
15965

> <supplier_cmpd_id>
T1016

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>
PD001953

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 31 32  0  0  0  0            999 V2000
   -6.5359  -15.7399    0.0000 C   0  0
   -6.5355  -14.2399    0.0000 C   0  0
   -7.8347  -13.4901    0.0000 C   0  0
   -5.2361  -13.4889    0.0000 C   0  0
   -5.2358  -11.9881    0.0000 C   0  0
   -3.9364  -11.2372    0.0000 C   0  0
   -3.9361   -9.7363    0.0000 C   0  0
   -5.2352   -8.9865    0.0000 C   0  0
   -2.6366   -8.9854    0.0000 C   0  0
   -2.6363   -7.4845    0.0000 C   0  0
   -1.3369   -6.7336    0.0000 C   0  0
   -1.3366   -5.2327    0.0000 C   0  0
   -2.6357   -4.4829    0.0000 C   0  0
   -0.0372   -4.4818    0.0000 C   0  0
   -0.0368   -2.9810    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5793    0.0316    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 21  1  0
 30 31  1  0
 31 17  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15183

> <plate>
PLATE 001

> <well>
A7

> <supplier_cmpd_name>
Vitamin E

> <ctcr_id>
1544

> <supplier_cmpd_id>
T1648

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

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

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

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

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

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

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

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

> <pdid>
PD001954

> <targets>
{}

> <classes>
{"vitamin E"}

> <pubchem_cids>
{2116}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 21 21  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   12.8946   -3.3802    0.0000 N   0  0
   11.5955   -2.6303    0.0000 C   0  0
   11.5955   -1.1302    0.0000 C   0  0
   10.2965   -0.3803    0.0000 C   0  0
    8.9975   -1.1303    0.0000 C   0  0
    7.6992   -0.3772    0.0000 C   0  0
    6.3989   -1.1249    0.0000 O   0  0
    7.7014    1.1228    0.0000 O   0  0
    8.9975   -2.6303    0.0000 C   0  0
    7.6984   -3.3803    0.0000 O   0  0
   10.2965   -3.3803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
 21 12  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15184

> <plate>
PLATE 001

> <well>
A8

> <supplier_cmpd_name>
Pasiniazid

> <ctcr_id>
6510

> <supplier_cmpd_id>
T0441

> <smiles>
NNC(=O)c1ccncc1.Nc2ccc(C(O)=O)c(O)c2

> <pd_targets>
{RORC,ALDH1A1,MAPT,KDM4E}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Nuclear receptor",Oxidoreductase,Eraser,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Nuclear hormone re
ceptor subfamily 1 group F","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Neuronal System","RNA Polymerase II Transcription","Biological oxidations","Transmission across Chemical Synapses","Generic Transcription Pathway","Phase
 I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Transcriptional regulation by RUNX3","Ethanol oxidation","Activation of NMDA receptors and posts
ynaptic events","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pasiniazid,2066-89-9,2066899,Pasiniazide,"Pasiniazid (INN:DCF)",UNII-83J17CN0MN,UNII83J17CN0MN,"Isoniazid 4-aminosalicylate","Isoniazid 4aminosalicylate","Aminosalicylic acid mixture with Isoniazid",
83J17CN0MN,"isonicotinohydrazide 4-amino-2-hydroxybenzoate","isonicotinohydrazide 4amino2hydroxybenzoate","Isonicotinic acid hydrazide compound",T0441,S4404}

> <pdid>
PD000992

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16367}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 24 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -15.5995    1.4746    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15185

> <plate>
PLATE 001

> <well>
A9

> <supplier_cmpd_name>
Idebenone

> <ctcr_id>
6287

> <supplier_cmpd_id>
T0412

> <smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)CCCCCCCCCCO

> <pd_targets>
{LMNA,RORC,MAPT,TGR,FTL,MAPK1,SIRT2,ALD,HTT,CYP2C9,CYP2D6,CYP3A4,CYP2C19}

> <pathway_gtopdb>
{"Other nuclear protein","Transcription factor","Other cytosolic protein",Enzyme,"Unclassified protein","Epigenetic regulator","Nuclear receptor",Kinase,Eraser,"Cytochrome P450",Transferase,"Nuclear h
ormone receptor subfamily 1","Protein Kinase","Histone deacetylase","Cytochrome P450 family 2","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","HD
AC class III","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome 
P450 2C9","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Cytochrome P450","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","3.5.1.- Histone deacetylases (HDACs)","CYP2 family: drug metabolising subset","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Neuronal System","Vesicle-mediated transport","Immune System",Metabolism,Mitotic,"RNA Polymerase II Transcription","Transmission across Chemical Synaps
es","Membrane Trafficking","Innate Immune System","Biological oxidations","Metabolism of lipids","M Phase","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmiss
ion","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic Metaphase and A
naphase","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regul
ation by MECP2","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation
 events","MyD88 cascade initiated on plasma membrane","Regulation of MECP2 expression and activity",Xenobiotics,"Biosynthesis of maresins","Nuclear Envelope (NE) Reassembly","Activation of AMPK downst
ream of NMDARs","MAP kinase activation","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases",
"ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel modulator"}

> <synonyms>
{idebenone,58186-27-9,58186279,Idebenona,Idebenonum,"CV 2619","2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione","2(10hydroxydecyl)5,6dimethoxy3methylcyclohexa2,5diene1,4dione",
CV-2619,CV2619,UNII-HB6PN45W4J,UNIIHB6PN45W4J,"BRN 2001459",CHEBI:31687,"2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-p-benzoquinone","2(10Hydroxydecyl)5,6dimethoxy3methylpbenzoquinone",2-(10,2(10,T0412
,SAM001246700,Prestw-1288,Idebenone,CPD000466364}

> <pdid>
PD000297

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3686}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 13 14  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  2  1  0
  4  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15186

> <plate>
PLATE 001

> <well>
A10

> <supplier_cmpd_name>
Edaravone

> <ctcr_id>
10930

> <supplier_cmpd_id>
T0407

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

> <pd_targets>
{ALDH1A1,RORC,KMT2A,MEN1,LEF,KDM4E,TSHR,CYP3A4,DNAB,RECA,GAA,MAPT,ALOX15,CYP1A2,PTGS2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Membrane receptor","Other cytosolic protein",Oxidoreductase,"Nuclear receptor",Reader,Protease,Eraser,"Family A G protein-coupled receptor","Cyto
chrome P450",Hydrolase,"Nuclear hormone receptor subfamily 1",Bromodomain,"Metallo protease","Lysine demethylase","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 
1","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Jumonji domain-containing","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Nuclear hormo
ne receptor subfamily 1 group F member 3","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","G protein-coupled receptors","Cytochrome P450","3.2.1.- Glycosidases","Eicosanoid turnover","1F. Retinoic acid-related orp
hans","2.1.1.43 Histone methyltransferases (HMTs)","1.14.11.- Histone demethylases","Glycoprotein hormone receptors","CYP3 family",Lipoxygenases,"CYP1 family",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,"Neuronal System","Biological oxidations","RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Diseases of metabolism","
Transmission across Chemical Synapses","Phase I - Functionalization of compounds","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Leishmania infection","Biosynthesis of speci
alized proresolving mediators (SPMs)","Diseases of carbohydrate metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Ethanol oxidation","Transcriptional regulation by RUNX3",
"Transcriptional regulation by RUNX1","Uptake and function of anthrax toxins","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Activation of NM
DA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","RUNX3 Regulates Immune Response and Cell Migration","RUNX1 regulates genes invo
lved in megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Glycogen storage disease type II (GAA)","P
ost NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Activation of AMPK downstr
eam of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{edaravone,89-25-8,89258,3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE,3METHYL1PHENYL2PYRAZOLIN5ONE,1-Phenyl-3-methyl-5-pyrazolone,1Phenyl3methyl5pyrazolone,Norphenazone,Radicut,MCI-186,MCI186,Methylphenylpyraz
olone,"Developer Z",Norantipyrine,Phenylmethylpyrazolone,"C.I. Developer 1","Phenyl methyl pyrazolone",3-Methyl-1-,3Methyl1,T0407,Edaravone}

> <pdid>
PD000969

> <targets>
{Free radical scavengers,Apoptosis,MMP}

> <classes>
{oxidation-reduction,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4021}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 20 21  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8029    2.9887    0.0000 C   0  0
   -9.0983    0.7368    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 20  5  2  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15187

> <plate>
PLATE 001

> <well>
A11

> <supplier_cmpd_name>
Pentoxifylline

> <ctcr_id>
2338

> <supplier_cmpd_id>
T0070

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

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

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

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

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

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

> <broad_moa>
{"phosphodiesterase inhibitor"}

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

> <pdid>
PD000975

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

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

> <pubchem_cids>
{4740}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 12 11  0  0  0  0            999 V2000
    5.0987    0.7518    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  5
   -2.5951    3.0031    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  6 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2   1   1  11  -1
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15188

> <plate>
PLATE 001

> <well>
B2

> <supplier_cmpd_name>
Sodium 4-aminosalicylate dihydrate

> <ctcr_id>
3089

> <supplier_cmpd_id>
T0020

> <smiles>
[Na+].Nc1ccc(c(O)c1)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium 4-aminosalicylate","Sodium 4aminosalicylate",133-10-8,133108,"sodium 4-amino-2-hydroxybenzoate","sodium 4amino2hydroxybenzoate","Sodium p-aminosalicylate","Sodium paminosalicylate","AMINOSALI
CYLATE SODIUM","Sodium PAS",Bactylan,Sanipirol,Tubersan,Lepasen,"Pamisyl sodium","p-Aminosalicylic acid sodium salt","pAminosalicylic acid sodium salt",p-Am,pAm,T0020,1500116,"Sodium 4-aminosalicylate
 dihydrate"}

> <pdid>
PD002478

> <targets>
{}

> <classes>
{tuberculostatic,antibacterial}

> <pubchem_cids>
{2724368,102064255}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 44 48  0  0  1  0            999 V2000
   11.6848   -5.2786    0.0000 C   0  0
   10.3832   -6.0241    0.0000 C   0  0  1  0  0  0
   10.3780   -7.5241    0.0000 C   0  0  1  0  0  0
    9.0764   -8.2697    0.0000 C   0  0  2  0  0  0
    7.7800   -7.5152    0.0000 C   0  0  2  0  0  0
    7.7850   -6.0152    0.0000 C   0  0  1  0  0  0
    9.0867   -5.2697    0.0000 O   0  0
    6.4863   -5.2629    0.0000 O   0  0
    5.1851   -6.0107    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0998   -3.7420    0.0000 O   0  0
  -10.3966   -2.9881    0.0000 C   0  0
   -6.4988   -5.2492    0.0000 O   0  0
   -5.1999   -5.9994    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -0.0030   -2.9951    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
    6.4784   -8.2608    0.0000 O   0  0
    9.0713   -9.7697    0.0000 O   0  0
   11.6745   -8.2786    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  2  0
 27 17  1  0
 24 28  1  6
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
 30 36  1  0
 36 37  1  0
 19 38  1  0
 13 39  1  1
 12 40  1  6
 11 41  1  1
  5 42  1  1
  4 43  1  1
  3 44  1  6
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15189

> <plate>
PLATE 001

> <well>
B3

> <supplier_cmpd_name>
Methyl hesperidin

> <ctcr_id>
10962

> <supplier_cmpd_id>
T0228

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>
PD055218

> <targets>
{Akt,PKC}

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

> <pubchem_cids>
{5284419}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 24 24  0  0  0  0            999 V2000
   11.9554   -0.6930    0.0000 H   0  3
    9.4554   -0.6930    0.0000 Cl  0  5
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    4.4707   -5.0263    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -5.4558    0.0000 Cl  0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24  9  1  0
 24 18  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15190

> <plate>
PLATE 001

> <well>
B4

> <supplier_cmpd_name>
Clomipramine hydrochloride

> <ctcr_id>
2517

> <supplier_cmpd_id>
T0255

> <smiles>
[H+].[Cl-].CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13

> <pd_targets>
{SLC6A3,KCNJ6,DRD2,HRH1,HTR2A,TPR,SLC6A2,SLC6A4,ADRA1A,TSHR,CYP2D6,ADRA1B,IMPA1,TP53,CYP3A4,CYP1A2,ADRA1D,HTR7,HTR2C,HRH2,KMT2A,MEN1,RORC,THPO,LEF,CHRM1,ABCB11,NPSR1,ADRA2A,ADRA2B,ADRA2C,HTR2B,HTR1A,H
TR1B,HTR1D,HTR1F,HTR3A,HTR3B,HTR4,HTR5A,HTR5B,HTR6,PSMA6,TIM10,DRD3,REP,LMNA,PMP22,FFP,FTL,KDM4E,MAPT,THRB,CHRM4,SIGMAR1,SLC22A1,MTOR,CACNA1C,CHRM5,CHRM3,CHRM2,KCNJ5,GSTP1}

> <pathway_gtopdb>
{Transporter,"Ion channel","Membrane receptor",Enzyme,"Transcription factor","Epigenetic regulator","Unclassified protein","Other nuclear protein","Other cytosolic protein","Electrochemical transporte
r","Voltage-gated ion channel","Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Hydrolase,Reader,"Nuclear receptor",Protease,"Primary active transporter","Ligand-gated ion channe
l",Transferase,Eraser,Kinase,"SLC superfamily of solute carriers","Potassium channels","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochro
me P450 family 3","Cytochrome P450 family 1",Bromodomain,"Nuclear hormone receptor subfamily 1","Metallo protease","ATP-binding cassette","5HT3 receptor","Lysine demethylase","Protein Kinase","Voltage
-gated calcium channel","SLC06 neurotransmitter transporter family","Inwardly rectifying potassium channel","Monoamine receptor","Glycohormone receptor","Cytochrome P450 family 2D","Cytochrome P450 fa
mily 3A","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","ABCB subfamily","Short peptide receptor (family A GPCR)","Jumonji domain-containing","N
uclear hormone receptor subfamily 1 group A","SLC22 family of organic cation and anion transporters","Atypical protein kinase group","Dopamine receptor","Histamine receptor","Serotonin receptor","Adre
nergic receptor","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","Acetylcholine receptor","Neuro
peptide receptor","Nuclear hormone receptor subfamily 1 group A member 2","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Transporters,"Ion channels",Receptors,Enzymes,"Other protein targets","SLC superfamily of solute carriers","Voltage-gated ion channels","G protein-coupled receptors","Cytochrome P450","Inositol phosp
hate turnover","Nuclear hormone receptors","ATP-binding cassette transporter family","Ligand-gated ion channels","Anti-infective targets","Chromatin modifying enzymes","Sigma receptors","Kinases (EC 2
.7.x.x)","SLC6 neurotransmitter transporter family","Potassium channels","Dopamine receptors","Histamine receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"Glycoprotein hormone receptors","CYP2
 family: drug metabolising subset","Inositol monophosphatase","CYP3 family","CYP1 family","1F. Retinoic acid-related orphans","Acetylcholine receptors (muscarinic)","ABCB subfamily","Neuropeptide S re
ceptor","5-HT<sub>3</sub> receptors","Viral protein targets","1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","SLC22 family of organic cation and anion transporters",Atypical,"Voltage-
gated calcium channels","Monoamine transporter subfamily","Inwardly rectifying potassium channels","Coronavirus (CoV) proteins","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-rel
ated kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Signal Transduction",Metabolism,"Cell Cycle","Gene expression (Transcription)",Hemostasis,"Developmental Biology","Vesicle-mediated transport","Metabolism of proteins","Tra
nsport of small molecules","Disorders of transmembrane transporters","Transmission across Chemical Synapses","Signaling by GPCR","Infectious disease","Biological oxidations","Inositol phosphate metabo
lism","Cell Cycle Checkpoints","Metabolism of lipids","RNA Polymerase II Transcription","Platelet activation","signaling and aggregation",Mitotic,"Nervous system development","Membrane Trafficking","P
ost-translational protein modification","SLC-mediated transmembrane transport","SLC transporter disorders","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Leis
hmania infection","Neurotransmitter clearance","Phase I - Functionalization of compounds","Synthesis of IP2",IP,"and Ins in the cytosol","G1/S DNA Damage Checkpoints","Biosynthesis of specialized pror
esolving mediators (SPMs)","Generic Transcription Pathway","Platelet Aggregation (Plug Formation)","Uptake and actions of bacterial toxins","Metabolism of steroids","Regulation of mitotic cell cycle",
"SARS-CoV Infections","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","trans-Golgi Network Vesicle Budding",SUMOylation,"Transport of bile salts and organic acids","metal io
ns and amine compounds","Axon guidance","Phase II - Conjugation of compounds","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","GABA receptor activation","Class A/1 (Rhodopsin-like re
ceptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Leishmania parasite growth and survival","Serotonin clearance from the synaptic cleft","Cytochrome P450 - arranged by substrate type",
"p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins","Bile acid and bile salt metabolism","APC/C-
mediated degradation of cell cycle proteins","SARS-CoV-1 Infection","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","SUMO 
E3 ligases SUMOylate target proteins","Potential therapeutics for SARS","Organic cation/anion/zwitterion transport","Transcriptional Regulation by TP53","NCAM signaling for neurite out-growth","Glutat
hione conjugation","GABA B receptor activation","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"p53-Dependent G1 DNA Damage Response"
,"Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins"
,"SARS-CoV-1 Genome Replication and Transcription","Mitotic Anaphase","Post NMDA receptor activation events","SUMOylation of intracellular receptors","Organic cation transport","Regulation of TP53 Act
ivity","NCAM1 interactions","Activation of GABAB receptors","Dopamine receptors","Histamine receptors","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"CY
P2E1 reactions","Stabilization of p53","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Synthesis of bile ac
ids and bile salts via 7alpha-hydroxycholesterol","APC/C:Cdc20 mediated degradation of mitotic proteins","Replication of the SARS-CoV-1 genome","Nuclear Envelope (NE) Reassembly","Activation of AMPK d
ownstream of NMDARs","Regulation of TP53 Expression and Degradation","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Autodegradation of the E3 ubiquitin ligase COP1","APC:Cdc20 
mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C m
ediated degradation of Cyclin A"}

> <broad_targets>
{GSTP1,HTR2A,HTR2B,HTR2C,SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"serotonin transporter (SERT) inhibitor"}

> <synonyms>
{732177,"Clomipramine hydrochloride",17321-77-6,17321776,"Clomipramine HCL",Anafranil,"3-Chloroimipramine hydrochloride","3Chloroimipramine hydrochloride","Chloroimipramine monohydrochloride",UNII-2LX
W0L6GWJ,UNII2LXW0L6GWJ,"Chlorimipramine hydrochloride","Clomipramine (hydrochloride)","Clomipramine Monohydroc",T0255,SAM002264601,2300061,Prestw-269,CPD000058295,"CLOMIPRAMINE HYDROCHLORIDE"}

> <pdid>
PD009943

> <targets>
{}

> <classes>
{antidepressant}

> <pubchem_cids>
{68539,25010313,25210450,657299}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

  2  0  0  0  0  0            999 V2000
    2.5000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 I   0  5
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15191

> <plate>
PLATE 001

> <well>
B5

> <supplier_cmpd_name>
Potassium iodide

> <ctcr_id>
5388

> <supplier_cmpd_id>
T0357

> <smiles>
[K+].[I-]

> <pd_targets>
{CA4,SLC12A1,AR,PPP3CA,UBE2T,SLC6A2,EGFR,CA2,GPR39,FYN,BDKRB1,EEF1A1,ENO1,GAPDHS,NME1,P4HB,PDIA3,PRDX1,PSPH,TPI1,TUFM,ESR1,IL3,MT2A,CCS,HDAC1,HDAC4,MPG,SEMG1,SOD1,HDAC8,SIVA1,GLRA1,MDM2,UTRN,ASPA,MMP9
,S100A2,MT3,MT1A,AHSG,APOA1,APOBR,APOE,APOL1,C1QB,C1QC,C1R,C1S,C3,C4B,C4BPA,C4BPB,BRCC3,CLU,CPN1,CPN2,FGA,FN1,HBA1,HBB,HP,IGFALS,ITIH1,ITIH2,ITIH3,ITIH4,KLKB1,KNG1,ORM2,PGLYRP2,PON1,PZP,S100A7,SELENOP
,SERPINA3,SERPINA6,SERPIND1,SHBG,TTR,VTN,HRG,F11,APOBEC1,SEMG2}

> <pathway_gtopdb>
{Enzyme,Lyase,Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC12 family of cation-coupled chloride transporters","Transcription factor","Membrane receptor","Unclassi
fied protein","Epigenetic regulator","Ion channel","Secreted protein",Adhesion,"Nuclear receptor",Phosphatase,Transferase,Kinase,"Family A G protein-coupled receptor",Isomerase,Oxidoreductase,Eraser,"
Ligand-gated ion channel",Ligase,Protease,Hydrolase,"Nuclear hormone receptor subfamily 3","Protein Phosphatase","Protein Kinase","Peptide receptor (family A GPCR)","Histone deacetylase","Glycine rece
ptor","Metallo protease","Serine protease","Nuclear hormone receptor subfamily 3 group C","Serine/threonine protein phosphatase","SLC06 neurotransmitter transporter family","TK protein kinase group","
Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A","HDAC class I","HDAC class IIa","Metallo protease MAM clan","Serine protease PA clan","Metallo protease MC clan",
"Nuclear hormone receptor subfamily 3 group C member 4","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Bradykinin receptor","Nuclear hormone receptor subfamily 3 group A m
ember 1","Metallo protease M10A subfamily","Serine protease S1A subfamily","Metallo protease M14B subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases",Transporters,"SLC superfamily of solute carriers","SLC12 family of cation-coupled chloride transporters",Receptors,"Ion channels","Other protein targets","Nuclear hormon
e receptors","Catalytic receptors","G protein-coupled receptors","Chromatin modifying enzymes","Ligand-gated ion channels","E3 ubiquitin ligase components","Peptidases and proteinases","Paraoxonase (P
ON) family",Transthyretin,"Steroid hormone receptors","SLC6 neurotransmitter transporter family","Receptor kinases","Orphan and other 7TM receptors","Bradykinin receptors","3.5.1.- Histone deacetylase
s (HDACs)","Glycine receptors","MA: Metallo (M) Peptidases","PA: Serine (S) Peptidases","MC: Metallo (M) Peptidases","3C. 3-Ketosteroid receptors","Monoamine transporter subfamily","TK: Tyrosine kinas
e","Class A Orphans","3A. Estrogen receptors","M10: Matrix metallopeptidase","S1: Chymotrypsin","M14: Carboxypeptidase A","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Ty
pe I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Transport of small molecules","O2/CO2 exchange in erythrocytes","Erythrocytes take up carbon dioxide and release oxygen",Disease,"Disorders of transmembrane transporters","SLC transporter disorders"
,"Defective SLC12A1 causes Bartter syndrome 1 (BS1)","Gene expression (Transcription)","Signal Transduction","Metabolism of proteins","Cellular responses to external stimuli",Metabolism,"Immune System
","DNA Repair","Cell Cycle","Neuronal System","Developmental Biology",Hemostasis,"Metabolism of RNA","RNA Polymerase II Transcription","Signaling by GPCR","Post-translational protein modification","In
fectious disease","Cellular responses to stress","Metabolism of carbohydrates","Metabolism of nucleotides","Cytokine Signaling in Immune system","Adaptive Immune System","Metabolism of amino acids and
 derivatives",Translation,"Disorders of Developmental Biology","Base Excision Repair","Innate Immune System",Mitotic,"Transmission across Chemical Synapses","Nervous system development","Response to m
etal ions","Platelet activation","signaling and aggregation","Plasma lipoprotein assembly",remodeling,"and clearance","DNA Double-Strand Break Repair","Diseases of signal transduction by growth factor
 receptors and second messengers","Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs)","Diseases of hemostasis","Metabolism of 
lipids","Formation of Fibrin Clot (Clotting Cascade)","mRNA Editing","Generic Transcription Pathway","GPCR downstream signalling","Protein ubiquitination","Leishmania infection","HIV Infection","GPCR 
ligand binding","Cellular response to heat stress","Infection with Mycobacterium tuberculosis","Glucose metabolism","Interconversion of nucleotide di- and triphosphates","Signaling by Interleukins","C
lass I MHC mediated antigen processing & presentation","Serine biosynthesis","Mitochondrial translation","Interferon Signaling","Detoxification of Reactive Oxygen Species","Disorders of Nervous System
 Development","Base-Excision Repair","AP Site Formation","Antimicrobial peptides","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Sch
wann cell myelination","Aspartate and asparagine metabolism","Axon guidance","Metallothioneins bind metals","Response to elevated platelet cytosolic Ca2+","ABC transporter disorders","Plasma lipoprote
in clearance","Post-translational protein phosphorylation","Complement cascade","Homology Directed Repair","Oncogenic MAPK signaling","Neutrophil degranulation","Defects of contact activation system (
CAS) and kallikrein/kinin system (KKS)","Fatty acid metabolism","Metabolism of steroids","Common Pathway of Fibrin Clot Formation","mRNA Editing: C to U Conversion","Transcriptional regulation by RUNX
2","G alpha (i) signalling events","Synthesis of active ubiquitin: roles of E1 and E2 enzymes","Defective SLC6A2 causes orthostatic intolerance (OI)","G alpha (q) signalling events","Leishmania parasi
te growth and survival","Host Interactions of HIV factors","Class A/1 (Rhodopsin-like receptors)","HSF1 activation","Response of Mtb to phagocytosis",Gluconeogenesis,"Interleukin-12 family signaling",
"Antigen processing-Cross presentation","Transcriptional Regulation by TP53","Mitochondrial translation elongation","Transcriptional regulation by RUNX1","Interferon gamma signaling","Pervasive develo
pmental disorders",Depurination,"Mitotic Metaphase and Anaphase","EPH-Ephrin signaling","Platelet degranulation","Defective ABCA1 causes TGD","VLDL clearance","Transcriptional regulation by the AP-2 (
TFAP2) family of transcription factors","Initial triggering of complement","Cell recruitment (pro-inflammatory response)","Activation of C3 and C5","Regulation of Complement cascade","HDR through Homo
logous Recombination (HRR) or Single Strand Annealing (SSA)","Signaling by RAS mutants","Defective factor XII causes hereditary angioedema","Arachidonic acid metabolism","Metal sequestration by antimi
crobial proteins","Metabolism of steroid hormones","Defective factor IX causes hemophilia B","Formation of the Editosome","RUNX2 regulates bone development","Opioid Signalling","Gastrin-CREB signallin
g pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","The role of Nef in HIV-1 replication and disease pathogenesis","Peptide ligand-binding receptors","Man
ipulation of host energy metabolism","Interleukin-12 signaling","ER-Phagosome pathway","TP53 Regulates Metabolic Genes","RUNX1 regulates estrogen receptor mediated transcription","RUNX1 regulates tran
scription of genes involved in interleukin signaling","Loss of function of MECP2 in Rett syndrome","Cleavage of the damaged purine","Mitotic Anaphase","Regulation of TP53 Activity","EPH-ephrin mediate
d repulsion of cells","Creation of C4 and C2 activators","Purinergic signaling in leishmaniasis infection","Processing of DNA double-strand break ends","Signaling downstream of RAS mutants","Synthesis
 of 5-eicosatetraenoic acids","Glucocorticoid biosynthesis","Visual phototransduction","Defective F9 activation","RUNX2 regulates osteoblast differentiation","DARPP-32 events","EGFR Transactivation by
 Gastrin","ADORA2B mediated anti-inflammatory cytokines production","Nef and signal transduction","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates chondrocyte maturation","Gene and protein 
expression by JAK-STAT signaling after Interleukin-12 stimulation","Separation of Sister Chromatids","Regulation of TP53 Expression and Degradation","Classical antibody-mediated complement activation"
,"The canonical retinoid cycle in rods (twilight vision)","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HSDB 5040","potassium iodide",7681-11-0,7681110,"Potassium iodide (KI)",Pima,"Kali iodide",Thyro-Block,ThyroBlock,"Potassium monoiodide",Knollide,Kisol,"Asmofug E","Potassium diiodide","Dipotassium 
diiodide",Kaliumiodid,potassium;iodide,"Potassium iodide (K2I2)",Pot,S1897,"Potassium Iodide"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{4875}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 19 20  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  5 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18  3  1  0
 18 19  1  1
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15192

> <plate>
PLATE 001

> <well>
B6

> <supplier_cmpd_name>
Arbutin

> <ctcr_id>
3667

> <supplier_cmpd_id>
T0473

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

> <pd_targets>
{TYR}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

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

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

> <broad_targets>
{TYR}

> <broad_moa>
{"melanin inhibitor"}

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

> <pdid>
PD002012

> <targets>
{Tyrosinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{440936}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

  9  9  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15193

> <plate>
PLATE 001

> <well>
B7

> <supplier_cmpd_name>
Leucobasal

> <ctcr_id>
2646

> <supplier_cmpd_id>
T0501

> <smiles>
COc1ccc(O)cc1

> <pd_targets>
{TYR}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

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

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

> <broad_targets>
{TYR}

> <broad_moa>
{}

> <synonyms>
{4-Methoxyphenol,4Methoxyphenol,Mequinol,150-76-5,150765,4-Hydroxyanisole,4Hydroxyanisole,p-Hydroxyanisole,pHydroxyanisole,p-Methoxyphenol,pMethoxyphenol,"Phenol, 4-methoxy-","Phenol, 4methoxy","HYDRO
QUINONE MONOMETHYL ETHER",Leucobasal,MEHQ,"Leucodine B",Mechinolum,P-Guaiacol,PGuaiacol,"Hydroquinone methyl ether",Novo-Dermoquinona,NovoDermoquinona,para-meth,parameth,T0501,NSC4960,"NSC 4960",MME}

> <pdid>
PD002118

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9015}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -9.0952   -0.7567    0.0000 O   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 14  1  0
  9 23  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15194

> <plate>
PLATE 001

> <well>
B8

> <supplier_cmpd_name>
Myricetin

> <ctcr_id>
5209

> <supplier_cmpd_id>
T0579

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

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

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

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

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

> <broad_targets>
{PIK3CG}

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

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

> <pdid>
PD002690

> <targets>
{MEK,Others}

> <classes>
{Others}

> <pubchem_cids>
{5281672}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 41 44  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  2  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2080    5.9891    0.0000 C   0  0
    5.2111    7.4890    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  1  0  0  0
    2.5984    1.4941    0.0000 O   0  0
    3.8966    0.7411    0.0000 C   0  0
    3.8968   -0.7589    0.0000 C   0  0
    5.1959   -1.5089    0.0000 C   0  0
    5.1959   -3.0089    0.0000 O   0  0
    6.4949   -0.7588    0.0000 C   0  0
    7.7962   -1.5065    0.0000 C   0  0
    7.7989   -3.0065    0.0000 O   0  0
    9.0948   -0.7542    0.0000 C   0  0
   10.3962   -1.5019    0.0000 C   0  0
   11.6948   -0.7495    0.0000 C   0  0
   12.9966   -1.4949    0.0000 C   0  0
   14.2930   -0.7404    0.0000 C   0  0
   14.2877    0.7596    0.0000 C   0  0
   15.5841    1.5141    0.0000 O   0  0
   12.9860    1.5051    0.0000 C   0  0
   11.6896    0.7505    0.0000 C   0  0
    6.4948    0.7412    0.0000 C   0  0
    7.7938    1.4912    0.0000 O   0  0
    5.1957    1.4911    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15  6  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
 21 33  1  0
 33 34  1  0
 33 35  2  0
 35 17  1  0
  4 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40  2  1  0
 40 41  1  6
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15195

> <plate>
PLATE 001

> <well>
B9

> <supplier_cmpd_name>
Naringin

> <ctcr_id>
7493

> <supplier_cmpd_id>
T0595

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"cytochrome P450 inhibitor"}

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

> <pdid>
PD021641

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9894584}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 10 10  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15196

> <plate>
PLATE 001

> <well>
B10

> <supplier_cmpd_name>
Isoniazid

> <ctcr_id>
2919

> <supplier_cmpd_id>
T0972

> <smiles>
NNC(=O)c1ccncc1

> <pd_targets>
{FOLA,CYP3A4,CYP2D6,CYP1A2,MPO,CYP2C19,MYMA,FFP,CYP2A6,RORC,INHA,KATG}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Oxidoreductase,"Cytochrome P450",Transferase,"Nuclear receptor","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 1","Nuclear hormone recepto
r subfamily 1","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 family 2A","Nuclear hormone receptor subfamily 1 group F
","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 2A6","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","1.-.-.- Oxidoreductases","Nuclear hormone receptors","CYP3 family","CYP2 family: drug metabolising subset","CYP1 family","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Immune System","Gene expression (Transcription)",Disease,"Metabolism of lipids","Biological oxidations","Innate Immune System","RNA Polymerase II Transcription","Infectious disease","Bios
ynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","ROS and RNS production in phagocytes","Generic Transcription Pathway","Infection with Mycobacterium t
uberculosis","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Events associated with phagocytolytic activity of PMN cells","Transcriptional regulation by RUNX3","Late
nt infection - Other responses of Mtb to phagocytosis","Biosynthesis of maresins",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Tolerance of reactive oxygen produced by macrophages
","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{CYP1A2,CYP2C19,CYP2C8,CYP2E1,CYP3A4}

> <broad_moa>
{"FABI inhibitor"}

> <synonyms>
{54-85-3,54853,"Isonicotinic acid hydrazide",Isonicotinohydrazide,pyridine-4-carbohydrazide,pyridine4carbohydrazide,Isoniazide,Nydrazid,Rimifon,"Isonicotinic hydrazide",Laniazid,Isonicotinylhydrazine,
Andrazide,Cotinazin,Dinacrin,Hydrazid,Neoteben,Nicizina,Nicotibina,T0972,SAM002554904,1500355,Prestw-161,Isoniazid,CPD000059082,ISONIAZID}

> <pdid>
PD001926

> <targets>
{Antibiotic,Autophagy,Bacterial,Mitophagy}

> <classes>
{tuberculostatic,antibacterial,Anti-infection,Autophagy}

> <pubchem_cids>
{3767}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 36 35  0  0  0  0            999 V2000
    7.5987    1.1057    0.0000 Cl  0  0
    5.0987    1.1057    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 N   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 N   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -15.6002    1.4750    0.0000 C   0  0
  -16.8989    0.7228    0.0000 N   0  0
  -18.2002    1.4705    0.0000 C   0  0
  -18.2028    2.9705    0.0000 N   0  0
  -19.4989    0.7182    0.0000 N   0  0
  -20.8002    1.4660    0.0000 C   0  0
  -20.8028    2.9660    0.0000 N   0  0
  -22.0989    0.7137    0.0000 N   0  0
  -23.4002    1.4614    0.0000 C   0  0
  -24.6992    0.7114    0.0000 C   0  0
  -25.9983    1.4614    0.0000 C   0  0
  -25.9983    2.9614    0.0000 C   0  0
  -27.2974    3.7114    0.0000 Cl  0  0
  -24.6993    3.7115    0.0000 C   0  0
  -23.4003    2.9615    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
  7 35  1  0
 35 36  2  0
 36  4  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15197

> <plate>
PLATE 001

> <well>
B11

> <supplier_cmpd_name>
Chlorhexidine

> <ctcr_id>
3984

> <supplier_cmpd_id>
T1000

> <smiles>
Cl.Cl.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1

> <pd_targets>
{TP53,MAPT,CYP3A4,ALOX15,BLM,RORC,MAPK1,USP2,KMT2A,MEN1,PLIN1,SLC47A1,TSHR,UBE2N,GBA,RCE1,TIM10,PLIN5,SMOX,MMP2,FFP,PAOX,CYP2C19,HKDC1,CYP1A2,MMP9,LMNA,HTT,CYP2D6,HNF4A,MAP4K2,CYP2C9,RAD52,TPR,HIF1A,L
EF,MC4R,SLC22A2,PAX8,SYNJ2,SLC22A3,SLC47A2,SLC22A1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Epigenetic regulator","Unclassified protein",Transporter,"Membrane receptor","Other nuclear protein",Protease,"Cytochrome P450",Oxidoreductase
,"Nuclear receptor",Kinase,Reader,"Electrochemical transporter","Family A G protein-coupled receptor",Aminoacyltransferase,Transferase,Hydrolase,"Cysteine protease","Cytochrome P450 family 3","Nuclear
 hormone receptor subfamily 1","Protein Kinase",Bromodomain,"SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 2","Cytochrome P450 famil
y 1","Cysteine protease CA clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","SLC47 family of multidrug and toxin extrusion transporters","Gl
ycohormone receptor","Metallo protease MAM clan","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 2D","STE protein kinase group","Metallo protease MAE clan","Short pepti
de receptor (family A GPCR)","SLC22 family of organic cation and anion transporters","Cysteine protease C1A family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","CMGC 
protein kinase MAPK family","Cysteine protease C19 family","Metallo protease M10A subfamily","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2D6","STE protein kinase STE20 family","Cytoc
hrome P450 2C9","Metallo protease M34 family","Melanocortin receptor","CMGC protein kinase ERK1","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Eicosanoid turnover","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Peptidases and proteinases","SLC superfamily of solute carriers","G protein-
coupled receptors","3.2.1.- Glycosidases","Inositol phosphate turnover","CYP3 family",Lipoxygenases,"1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C
) Peptidases","SLC47 family of multidrug and toxin extrusion transporters","Glycoprotein hormone receptors","MA: Metallo (M) Peptidases","CYP2 family: drug metabolising subset","CYP1 family","2A. Hepa
tocyte nuclear factor-4 receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Melanocortin receptors","SLC22 family of organic cation and anion transporters","Inositol polyp
hosphate phosphatases","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","M10: Matrix metallopeptidase","STE20 family","Organic cation transporters (OCT)","ERK subfa
mily","KHS subfamily"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"DNA Repair","Gene expression (Transcription)","Immune System","Transport of small molecules",Disease,"Developmental Biology","Cellular responses to external
 stimuli","Cell Cycle Checkpoints","Transmission across Chemical Synapses","Metabolism of lipids","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Innate Immune System","SLC-mediate
d transmembrane transport","Infectious disease","Biological oxidations","Nervous system development",Mitotic,"Cellular responses to stress","G1/S DNA Damage Checkpoints","Neurotransmitter receptors an
d postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Generic Transcription Pathway","Toll-like Receptor Cascades","Triglyceride m
etabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Leishmania infection","Sphingolipid metabolism","Phase I - Functionalization of compounds","Axon guidance","M P
hase","Cellular response to hypoxia","Uptake and actions of bacterial toxins","Phospholipid metabolism","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events
","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Toll Like R
eceptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","Triglyceride catabolism","Leishmania parasite growth and survival","Toll Like Receptor 4 (TLR4) Cascade","Glycosphingolipid metabolism",
"Amine Oxidase reactions","EPH-Ephrin signaling","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Nuclear Receptor transcription p
athway","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","Organic cation/anion/zwitterion transport","PI Metabolism","p53-Dependent G1
 DNA Damage Response","Post NMDA receptor activation events","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and 
Cell Migration","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","MyD88-independent TLR4 cascade","PAOs o
xidise polyamines to amines","EPH-ephrin mediated repulsion of cells",Xenobiotics,"Mitotic Anaphase","Regulation of MECP2 expression and activity","HDR through Single Strand Annealing (SSA)","Organic 
cation transport","Synthesis of PIPs at the plasma membrane","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protec
tins and resolvins","Homologous DNA Pairing and Strand Exchange","MAP kinase activation","Regulation of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","TRIF
(TICAM1)-mediated TLR4 signaling","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Autodegradation of the E3 ubiquitin ligase C
OP1","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","IKK complex recruitment mediated by RIP1
","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS026750041,"Chlorhexidine dihydrochloride",3697-42-5,3697425,"CHLORHEXIDINE HYDROCHLORIDE","Chlorhexidine HCl",chlorhexidine,chlorhexidinedihydrochloride,UNII-E64XL9U38K,UNIIE64XL9U38K,AY-5312,AY5
312,"Chlorhexidine (dihydrochloride)",C22H32Cl4N10,E64XL9U38K,Chlorhexi,T1147,T1000,1500177,"Chlorhexidine hydrochloride",Chlorhexidine,CHLORHEXIDINE}

> <pdid>
PD009668

> <targets>
{}

> <classes>
{disinfectant,"antibacterial (topical)"}

> <pubchem_cids>
{66810670,9571016,62517}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 36 35  0  0  0  0            999 V2000
    7.5987    1.1057    0.0000 Cl  0  0
    5.0987    1.1057    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 N   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 N   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -15.6002    1.4750    0.0000 C   0  0
  -16.8989    0.7228    0.0000 N   0  0
  -18.2002    1.4705    0.0000 C   0  0
  -18.2028    2.9705    0.0000 N   0  0
  -19.4989    0.7182    0.0000 N   0  0
  -20.8002    1.4660    0.0000 C   0  0
  -20.8028    2.9660    0.0000 N   0  0
  -22.0989    0.7137    0.0000 N   0  0
  -23.4002    1.4614    0.0000 C   0  0
  -24.6992    0.7114    0.0000 C   0  0
  -25.9983    1.4614    0.0000 C   0  0
  -25.9983    2.9614    0.0000 C   0  0
  -27.2974    3.7114    0.0000 Cl  0  0
  -24.6993    3.7115    0.0000 C   0  0
  -23.4003    2.9615    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
  7 35  1  0
 35 36  2  0
 36  4  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15198

> <plate>
PLATE 001

> <well>
C2

> <supplier_cmpd_name>
Chlorhexidine hydrochloride

> <ctcr_id>
3984

> <supplier_cmpd_id>
T1147

> <smiles>
Cl.Cl.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1

> <pd_targets>
{TP53,MAPT,CYP3A4,ALOX15,BLM,RORC,MAPK1,USP2,KMT2A,MEN1,PLIN1,SLC47A1,TSHR,UBE2N,GBA,RCE1,TIM10,PLIN5,SMOX,MMP2,FFP,PAOX,CYP2C19,HKDC1,CYP1A2,MMP9,LMNA,HTT,CYP2D6,HNF4A,MAP4K2,CYP2C9,RAD52,TPR,HIF1A,L
EF,MC4R,SLC22A2,PAX8,SYNJ2,SLC22A3,SLC47A2,SLC22A1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Epigenetic regulator","Unclassified protein",Transporter,"Membrane receptor","Other nuclear protein",Protease,"Cytochrome P450",Oxidoreductase
,"Nuclear receptor",Kinase,Reader,"Electrochemical transporter","Family A G protein-coupled receptor",Aminoacyltransferase,Transferase,Hydrolase,"Cysteine protease","Cytochrome P450 family 3","Nuclear
 hormone receptor subfamily 1","Protein Kinase",Bromodomain,"SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 2","Cytochrome P450 famil
y 1","Cysteine protease CA clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","SLC47 family of multidrug and toxin extrusion transporters","Gl
ycohormone receptor","Metallo protease MAM clan","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 2D","STE protein kinase group","Metallo protease MAE clan","Short pepti
de receptor (family A GPCR)","SLC22 family of organic cation and anion transporters","Cysteine protease C1A family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","CMGC 
protein kinase MAPK family","Cysteine protease C19 family","Metallo protease M10A subfamily","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2D6","STE protein kinase STE20 family","Cytoc
hrome P450 2C9","Metallo protease M34 family","Melanocortin receptor","CMGC protein kinase ERK1","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Eicosanoid turnover","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Peptidases and proteinases","SLC superfamily of solute carriers","G protein-
coupled receptors","3.2.1.- Glycosidases","Inositol phosphate turnover","CYP3 family",Lipoxygenases,"1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C
) Peptidases","SLC47 family of multidrug and toxin extrusion transporters","Glycoprotein hormone receptors","MA: Metallo (M) Peptidases","CYP2 family: drug metabolising subset","CYP1 family","2A. Hepa
tocyte nuclear factor-4 receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Melanocortin receptors","SLC22 family of organic cation and anion transporters","Inositol polyp
hosphate phosphatases","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","M10: Matrix metallopeptidase","STE20 family","Organic cation transporters (OCT)","ERK subfa
mily","KHS subfamily"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"DNA Repair","Gene expression (Transcription)","Immune System","Transport of small molecules",Disease,"Developmental Biology","Cellular responses to external
 stimuli","Cell Cycle Checkpoints","Transmission across Chemical Synapses","Metabolism of lipids","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Innate Immune System","SLC-mediate
d transmembrane transport","Infectious disease","Biological oxidations","Nervous system development",Mitotic,"Cellular responses to stress","G1/S DNA Damage Checkpoints","Neurotransmitter receptors an
d postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Generic Transcription Pathway","Toll-like Receptor Cascades","Triglyceride m
etabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Leishmania infection","Sphingolipid metabolism","Phase I - Functionalization of compounds","Axon guidance","M P
hase","Cellular response to hypoxia","Uptake and actions of bacterial toxins","Phospholipid metabolism","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events
","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Toll Like R
eceptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","Triglyceride catabolism","Leishmania parasite growth and survival","Toll Like Receptor 4 (TLR4) Cascade","Glycosphingolipid metabolism",
"Amine Oxidase reactions","EPH-Ephrin signaling","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Nuclear Receptor transcription p
athway","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","Organic cation/anion/zwitterion transport","PI Metabolism","p53-Dependent G1
 DNA Damage Response","Post NMDA receptor activation events","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and 
Cell Migration","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","MyD88-independent TLR4 cascade","PAOs o
xidise polyamines to amines","EPH-ephrin mediated repulsion of cells",Xenobiotics,"Mitotic Anaphase","Regulation of MECP2 expression and activity","HDR through Single Strand Annealing (SSA)","Organic 
cation transport","Synthesis of PIPs at the plasma membrane","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protec
tins and resolvins","Homologous DNA Pairing and Strand Exchange","MAP kinase activation","Regulation of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","TRIF
(TICAM1)-mediated TLR4 signaling","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Autodegradation of the E3 ubiquitin ligase C
OP1","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","IKK complex recruitment mediated by RIP1
","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS026750041,"Chlorhexidine dihydrochloride",3697-42-5,3697425,"CHLORHEXIDINE HYDROCHLORIDE","Chlorhexidine HCl",chlorhexidine,chlorhexidinedihydrochloride,UNII-E64XL9U38K,UNIIE64XL9U38K,AY-5312,AY5
312,"Chlorhexidine (dihydrochloride)",C22H32Cl4N10,E64XL9U38K,Chlorhexi,T1147,T1000,1500177,"Chlorhexidine hydrochloride",Chlorhexidine,CHLORHEXIDINE}

> <pdid>
PD009668

> <targets>
{}

> <classes>
{disinfectant,"antibacterial (topical)"}

> <pubchem_cids>
{66810670,9571016,62517}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 19 20  0  0  0  0            999 V2000
    2.9105   -6.2349    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 O   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.2447   -3.1359    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15199

> <plate>
PLATE 001

> <well>
C3

> <supplier_cmpd_name>
Leflunomide

> <ctcr_id>
4780

> <supplier_cmpd_id>
T1159

> <smiles>
Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F

> <pd_targets>
{DHODH,SMN1,BLM,CYP3A4,GMNN,CYP2C19,NPC1,CYP2C9,THPO,LMNA,RAB9A,THRB,TP53,PYK,PMP22,CHRM1,HTT,CYP1A2,RORC,NPSR1,SLC6A2,SLC6A3,MAOA,AHR,PTK2B}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Transporter,"Other nuclear protein","Transcription factor","Membrane receptor",Oxidoreductase,Reader,"Cytochrome P450",Hydrolase,"Nuclear receptor
",Transferase,"Family A G protein-coupled receptor","Electrochemical transporter",Kinase,"Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","Cytochrome P450 family 2","Nuclear hormone
 receptor subfamily 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Protein Kinase","Tudor domain","Cyt
ochrome P450 family 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group A","Monoamine receptor","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Shor
t peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","TK protein kinase group","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 2C9","Nuclear hormone receptor s
ubfamily 1 group A member 2","Acetylcholine receptor","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Tyrosine protein kinase Fak family"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Other protein targets","1.-.-.- Oxidoreductases","Cytochrome P450","SLC superfamily of solute carriers","Nuclear hormone receptors","G protein-coupled receptors","Cate
cholamine turnover","Aryl hydrocarbon receptor","Catalytic receptors","CYP3 family","CYP2 family: drug metabolising subset","SLC65 NPC-type cholesterol transporters","1A. Thyroid hormone receptors","A
cetylcholine receptors (muscarinic)","CYP1 family","1F. Retinoic acid-related orphans","Neuropeptide S receptor","SLC6 neurotransmitter transporter family","Receptor kinases","Monoamine transporter su
bfamily","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Fak family"}

> <pathway_reactome>
{Metabolism,"Metabolism of RNA","DNA Repair","Cell Cycle","Transport of small molecules",Hemostasis,"Signal Transduction","Metabolism of proteins","Developmental Biology","Gene expression (Transcripti
on)",Disease,"Immune System","Metabolism of nucleotides","Metabolism of non-coding RNA","DNA Double-Strand Break Repair","Metabolism of lipids",Mitotic,"Biological oxidations","Plasma lipoprotein asse
mbly",remodeling,"and clearance","Platelet activation","signaling and aggregation","Signaling by Rho GTPases","Post-translational protein modification","Cell Cycle Checkpoints","Nervous system develop
ment","Signaling by GPCR","RNA Polymerase II Transcription","Infectious disease","Disorders of transmembrane transporters","Cytokine Signaling in Immune system","Nucleobase biosynthesis","snRNP Assemb
ly","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","Plasma lipoprotein clearan
ce","Platelet Aggregation (Plug Formation)","M Phase","Rho GTPase cycle",SUMOylation,"G1/S DNA Damage Checkpoints","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding
","Generic Transcription Pathway","Leishmania infection","SLC transporter disorders","Signaling by Interleukins","Pyrimidine biosynthesis","HDR through Homologous Recombination (HRR) or Single Strand 
Annealing (SSA)","Biosynthesis of DHA-derived SPMs","G1/S Transition","Cytochrome P450 - arranged by substrate type","LDL clearance","Mitotic Metaphase and Anaphase","RHOBTB GTPase Cycle","SUMO E3 lig
ases SUMOylate target proteins","p53-Dependent G1/S DNA damage checkpoint","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Leishmani
a parasite growth and survival","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Amine Oxidase reactions","Interleukin-2 family
 signaling","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Activation of the pre-replicative complex",Xenobiotics,"Mitotic Anaphase","RHOBTB3 ATPase cycle","SUMOylation of in
tracellular receptors","p53-Dependent G1 DNA Damage Response","Amine ligand-binding receptors","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell Migration","Anti-
inflammatory response favouring Leishmania parasite infection","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Endogenous sterols","Interleukin-2 signaling","Homologous DNA
 Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Muscarinic acetylcholine receptors","Aromatic amines can
 be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelo
pe (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{AHR,DHODH,PTK2B}

> <broad_moa>
{"dihydroorotate dehydrogenase inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{75706-12-6,75706126,Arava,lefunamide,Leflunomida,Leflunomidum,"5-methyl-N-(4-(trifluoromethyl)phenyl)-1,2-oxazole-4-carboxamide","5methylN(4(trifluoromethyl)phenyl)1,2oxazole4carboxamide","HWA 486","
Leflunomidum (INN-Latin)","Leflunomidum (INNLatin)",HWA-486,HWA486,5-methyl-N-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide,5methylN(4(trifluoromethyl)phenyl)isoxazole4carboxamide,SU10,T1159,1503
927,Prestw-772,Leflunomide,LEFLUNOMIDE}

> <pdid>
PD000803

> <targets>
{Dihydroorotate Dehydrogenase}

> <classes>
{antineoplastic,PDGF receptor blocker,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3899}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 37 40  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.2918   -4.0166    0.0000 C   0  0
   -5.6729   -5.3830    0.0000 C   0  0  2  0  0  0
   -4.1822   -5.2166    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
   -3.0830   -4.3307    0.0000 C   0  0
   -6.4164   -6.6837    0.0000 O   0  0
   -7.9172   -6.6912    0.0000 C   0  0
   -8.6733   -5.3956    0.0000 C   0  0
   -8.6616   -7.9934    0.0000 O   0  0
   -7.7611   -3.7227    0.0000 C   0  0
   -8.7526   -4.8493    0.0000 C   0  0
  -10.2243   -4.5549    0.0000 C   0  0
  -11.2158   -5.6815    0.0000 C   0  0
  -12.6874   -5.3871    0.0000 C   0  0
  -13.6784   -6.5131    0.0000 C   0  0
  -13.1676   -3.9660    0.0000 C   0  0
   -8.2444   -2.3018    0.0000 C   0  0
   -7.2557   -1.1737    0.0000 O   0  0
   -9.7155   -2.0091    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9  2  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14  7  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 12  1  0
 22 18  1  0
 22 23  1  6
 20 24  1  6
 24 25  1  0
 25 26  1  0
 25 27  2  0
 19 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 28 35  1  0
 35 36  1  0
 35 37  2  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15200

> <plate>
PLATE 001

> <well>
C4

> <supplier_cmpd_name>
Fusidine

> <ctcr_id>
4893

> <supplier_cmpd_id>
T1160

> <smiles>
C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)C2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(\CCC=C(C)C)C(O)=O

> <pd_targets>
{ABCC2,SKA,ABCB11,ALB,FUSA,CAT,CAT3,TGR}

> <pathway_gtopdb>
{Transporter,Enzyme,"Secreted protein","Primary active transporter",Kinase,"ATP-binding cassette","ABCC subfamily","ABCB subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCC subfamily","ABCB subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Disorders of transmembrane transporters","Metabolism of lipids","ABC transporter disorders","Metabolism of steroids","Defective ABCC2 causes DJS","Bile acid and bile salt metaboli
sm","Synthesis of bile acids and bile salts","Recycling of bile acids and salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{SR-05000001633,SR05000001633,Spectrum5_000746,Spectrum5000746,Spectrum5-000746,"Spectrum5 000746",BSPBio_002056,BSPBio002056,BSPBio-002056,"BSPBio 002056",SPECTRUM1500311,CHEMBL134350,"Fusidic Acid &
 IFN-.ALPHA.","Fusidic Acid & IFN.ALPHA.",SCHEMBL17131845,HMS500D19,HMS1920B05,HMS2091H07,Pharmakon1600-01500311,Pharmakon160001500311,CCG-38828,CCG38828,NSC757040,NSC-757040,SDCCGMLS-0066566.P001,SDC
CGMLS0066566.P001,IDI1_000077,IDI1000077,IDI1-000077,"IDI1 000077",T1160,1500311,Fusidine,"FUSIDIC ACID"}

> <pdid>
PD002323

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{3001077}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 N   0  0
   -1.3032    3.7490    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15201

> <plate>
PLATE 001

> <well>
C5

> <supplier_cmpd_name>
Ethinamide

> <ctcr_id>
4730

> <supplier_cmpd_id>
T1165

> <smiles>
CCc1cc(ccn1)C(N)=S

> <pd_targets>
{POLB,CYP1A2,INHA,KATG}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{"DNA Repair",Metabolism,Disease,"Base Excision Repair","Biological oxidations","Infectious disease","Resolution of Abasic Sites (AP sites)","Phase I - Functionalization of compounds","Infection with 
Mycobacterium tuberculosis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Cytochrome P450 - arranged by substrate type","Latent infection - Other responses of Mtb to 
phagocytosis","PCNA-Dependent Long Patch Base Excision Repair",Xenobiotics,"Tolerance of reactive oxygen produced by macrophages","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"mycolic synthesis inhibitor"}

> <synonyms>
{536-33-4,536334,2-ethylpyridine-4-carbothioamide,2ethylpyridine4carbothioamide,Ethioniamide,Ethyonomide,Amidazine,Ethinamide,Etionamid,Etioniamid,Thioamide,Trecator,Ethylisothiamide,2-Ethylthioisonic
otinamide,2Ethylthioisonicotinamide,Trecator-SC,TrecatorSC,"4-Pyridinecarbothioamide, 2-ethyl-","4Pyridinecarbothioamide, 2ethyl",Amidazin,T1165,SAM002554899,1500292,Prestw-526,CPD001370750,ETHIONAMID
E,Ethionamide}

> <pdid>
PD002335

> <targets>
{Antibiotic,Bacterial}

> <classes>
{tuberculostatic,antibacterial,Anti-infection}

> <pubchem_cids>
{2761171}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 22 24  0  0  0  0            999 V2000
    4.0551   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.7552   -9.1697    0.0000 Br  0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.1812   -9.7838    0.0000 O   0  0
    1.7131   -7.2408    0.0000 C   0  0
    3.1813   -7.5478    0.0000 Br  0  0
    1.2449   -5.8157    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  3  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 14  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15202

> <plate>
PLATE 001

> <well>
C6

> <supplier_cmpd_name>
Benzbromarone

> <ctcr_id>
6114

> <supplier_cmpd_id>
T1274

> <smiles>
CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3

> <pd_targets>
{PLIN5,CYP2C19,AKR1C1,MAPT,HIF1A,SKA,ENV,RECA,EYA3,CYP2C9,KMT2A,MEN1,MAPK1,USP2,GROES,GROL,GUAB,PLIN1,SLC22A12,HSD17B10,ALD,ABCB11,S1PR1,LMNA,TSHR,CYP1A2,RECQL,ALDH1A1,DNAB,PA,PTPN1,HPGD,CYP2J2,CYP3A4
,NCOR2,PPARG,POLB,EYA2,HSPD1,HSPE1,MAPK14,SLC16A1,SLC22A6,ABCC2,ADORA3,ABCC1,HTR2B,SLC16A7,ABCC4,FFP,BIRC5,CALM1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Surface antigen","Epigenetic regulator","Unclassified protein",Transporter,"Membrane receptor","Other nuclear protein","Cytochrome P450",Oxido
reductase,Kinase,Hydrolase,Reader,Protease,"Electrochemical transporter","Primary active transporter","Family A G protein-coupled receptor",Phosphatase,"Nuclear receptor","Cytochrome P450 family 2",Br
omodomain,"Protein Kinase","Cysteine protease","SLC superfamily of solute carriers","ATP-binding cassette","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450
 family 1","Protein Phosphatase","Metallo protease","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2C","CMGC protein kinase group","Cysteine protease CA clan
","SLC22 family of organic cation and anion transporters","ABCB subfamily","Lipid-like ligand receptor (family A GPCR)","Glycohormone receptor","Cytochrome P450 family 1A","Tyrosine protein phosphatas
e","Metallo protease MAE clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group C","SLC16 family of monocarboxylate transporters","ABCC subfamily","Nucleotide-like receptor (fam
ily A GPCR)","Monoamine receptor","Cytochrome P450 2C19","Cytochrome P450 2C9","CMGC protein kinase MAPK family","Cysteine protease C19 family","EDG receptor","Cytochrome P450 1A1","Metallo protease M
1 family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group C member 3","Adenosine receptor","Serotonin receptor","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily",Transfe
rase}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","Kinases (EC 2.7.x.x)","Peptidases and proteinases","SLC superfamily of solute carriers","ATP-binding cassette transporter family","G protein-coupled 
receptors",Phosphatases,"Eicosanoid turnover","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","SLC22 family of organic cation and 
anion transporters","ABCB subfamily","Lysophospholipid (S1P) receptors","Glycoprotein hormone receptors","CYP1 family","Protein tyrosine phosphatases non-receptor type (PTPN)","Prostaglandin synthases
","CYP3 family","SLC16 family of monocarboxylate transporters","ABCC subfamily","Adenosine receptors","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-
specific protease","Urate transporter","Organic anion transporters (OATs)","ERK subfamily","p38 subfamily","Other protein targets","Inhibitors of apoptosis (IAP) protein family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Cellular responses to external stimuli","DNA Repair","Immune System","Gene expression (Transcription)","Transport of small molecules","Signal Transduction","Cell Cycle",
Disease,Hemostasis,"Biological oxidations","Metabolism of lipids","Transmission across Chemical Synapses","Cellular responses to stress","DNA Double-Strand Break Repair","Innate Immune System","RNA Po
lymerase II Transcription","SLC-mediated transmembrane transport","Metabolism of amino acids and derivatives","Signaling by GPCR",Mitotic,"Infectious disease","Base Excision Repair","Disorders of tran
smembrane transporters","Platelet activation","signaling and aggregation","Phase I - Functionalization of compounds","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transm
ission","Cellular response to hypoxia","DNA Double Strand Break Response","Toll-like Receptor Cascades","Generic Transcription Pathway","Triglyceride metabolism","Transport of bile salts and organic a
cids","metal ions and amine compounds","Branched-chain amino acid catabolism","GPCR ligand binding","M Phase","Leishmania infection","Influenza Infection","Biosynthesis of specialized proresolving med
iators (SPMs)","Resolution of Abasic Sites (AP sites)","SLC transporter disorders","ABC transporter disorders","Fatty acid metabolism","Response to elevated platelet cytosolic Ca2+","Cytochrome P450 -
 arranged by substrate type","Bile acid and bile salt metabolism","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Rec
ruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","Triglyceride catabol
ism","Organic cation/anion/zwitterion transport","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Ethanol oxidation","Export of Viral 
Ribonucleoproteins from Nucleus","Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Defective SLC1
6A1 causes symptomatic deficiency in lactate transport (SDLT)","Defective ABCC2 causes DJS","Arachidonic acid metabolism","Platelet degranulation",Xenobiotics,"Synthesis of bile acids and bile salts",
"Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","Organic anion transport","Lysosphingolipid and LPA receptors","Mitotic Anaphase","Ant
i-inflammatory response favouring Leishmania parasite infection","NEP/NS2 Interacts with the Cellular Export Machinery","MECP2 regulates neuronal receptors and channels","Biosynthesis of D-series reso
lvins","Fatty acids","Biosynthesis of maresins","PCNA-Dependent Long Patch Base Excision Repair","Nucleotide-like (purinergic) receptors","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Amine ligand
-binding receptors","CYP2E1 reactions","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Activation of AMPK downstream of NMDARs","MAP kinase activation","Regulation of TP53 Expressi
on and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines
 can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Adenosine P1 receptors","Serotonin receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation
 of TP53 Degradation","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","ERKs are inactivated","Separation of Sister Chromat
ids","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{ABCC1}

> <broad_moa>
{"chloride channel blocker"}

> <synonyms>
{benzbromarone,3562-84-3,3562843,Desuric,Benzbromaron,Urinorm,Normurat,Uricovac,Minuric,Exurate,Hipurik,Azubromaron,Narcaricin,"L 2214-Labaz","L 2214Labaz","Uroleap (TN)","MJ 10061","Methanone, (3,5-d
ibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)-","Methanone, (3,5dibromo4hydroxyphenyl)(2ethyl3benzofuranyl)",3,5-Dibromo-4-,5Dibromo4,T1274,NSC85433,SAM001246877,1505971,Prestw-370,"NSC 85433",Benzb
romarone,CPD000058310,BENZBROMARONE}

> <pdid>
PD000253

> <targets>
{}

> <classes>
{uricosuric}

> <pubchem_cids>
{2333}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 33 36  0  0  0  0            999 V2000
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    6.4971    0.7567    0.0000 O   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  9  1  0
 16 17  1  0
 17  6  1  0
 17 18  2  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 19  1  0
  4 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32  2  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15203

> <plate>
PLATE 001

> <well>
C7

> <supplier_cmpd_name>
Myricetrin

> <ctcr_id>
4234

> <supplier_cmpd_id>
T2757

> <smiles>
CC1OC(OC2=C(Oc3cc(O)cc(O)c3C2=O)c4cc(O)c(O)c(O)c4)C(O)C(O)C1O

> <pd_targets>
{GAA,MPI,FFP,POS-1,AURKB,MAPT,ALD,POLB,RECQL,KDM4E,TDP1,ALDH1A1,MEX-5,P4HB,L3MBTL1,REP}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Epigenetic regulator",Hydrolase,Isomerase,Transferase,Kinase,Eraser,Oxidoreductase,Reader,"Protein Kinase","Lysine demethylase","Methyl-lysine
/arginine binding protein","Other protein kinase group","Jumonji domain-containing","MBT domain","Other protein kinase AUR family"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","Catalytic receptors","Chromatin modifying enzymes","Receptor kinases","1.14.11.- Histone demethylases","Other protein kinases","Aurora kinase (Aur) family","
Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Metabolism of proteins","Cell Cycle","Neuronal System","DNA Repair",Metabolism,"Immune System","Gene expression (Transcription)","Diseases of metabolism","Post-translational protein modifica
tion",Mitotic,"Transmission across Chemical Synapses","Base Excision Repair","DNA Double-Strand Break Repair","Biological oxidations","Cytokine Signaling in Immune system","RNA Polymerase II Transcrip
tion","Diseases of carbohydrate metabolism","Asparagine N-linked glycosylation","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Resolution of Abasic Sites (AP sites)","Non
homologous End-Joining (NHEJ)","Phase I - Functionalization of compounds","Signaling by Interleukins","Generic Transcription Pathway","Glycogen storage diseases","Biosynthesis of the N-glycan precurso
r (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent protein","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Resolution of AP sites via t
he multiple-nucleotide patch replacement pathway","Ethanol oxidation","Interleukin-12 family signaling","Transcriptional Regulation by TP53","Glycogen storage disease type II (GAA)","Synthesis of subs
trates in N-glycan biosythesis","Mitotic Anaphase","Post NMDA receptor activation events","PCNA-Dependent Long Patch Base Excision Repair","Interleukin-12 signaling","Regulation of TP53 Activity","Syn
thesis of GDP-mannose","Separation of Sister Chromatids","Activation of AMPK downstream of NMDARs","Regulation of TP53 Activity through Methylation","Infectious disease","SARS-CoV Infections","SARS-Co
V-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{NOS1,PRKCA}

> <broad_moa>
{"PKC inhibitor"}

> <synonyms>
{"Myricetin 3-rhamnoside","Myricetin 3rhamnoside",MLS000737865,"Rhamnoside,myricetin-3","Rhamnoside,myricetin3","Myricetin 3-O-L-rhamnoside","Myricetin 3OLrhamnoside",SMR000528196,"Myricitrin (8CI)",N
SC-19803,NSC19803,"Flavone,3,3',4',5,5',7-hexahydroxy-,3-rhamnoside","Flavone,3,3',4',5,5',7hexahydroxy,3rhamnoside",CHEMBL1599224,SCHEMBL13240936,SCHEMBL22788153,cid_5352000,cid5352000,cid-5352000,"c
id 5352000",Myr,T2757,S2327,"NSC 19803",Myricetrin,Myricitrin,MYRICITRIN}

> <pdid>
PD021617

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5352000}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 14 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  3  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15204

> <plate>
PLATE 001

> <well>
C8

> <supplier_cmpd_name>
2-Methoxynaphthoquinone

> <ctcr_id>
11883

> <supplier_cmpd_id>
T3008

> <smiles>
COC1=CC(=O)c2ccccc2C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHOXYNAPHTHOQUINON,"2-Methoxy-1,4-naphthoquinone","2Methoxy1,4naphthoquinone",2348-82-5,2348825,2-Methoxynaphthoquinone,2Methoxynaphthoquinone,"2-methoxynaphthalene-1,4-dione","2methoxynaphthalene1
,4dione","1,4-Naphthalenedione, 2-methoxy-","1,4Naphthalenedione, 2methoxy",2-Methoxy-p-naphthoquinone,2Methoxypnaphthoquinone,"lawsone methyl ether","1,4-NAPHTHOQUINONE, 2-METHOXY-","1,4NAPHTHOQUINON
E, 2METHOXY",UNII-39020BUT1D,UNII39020BUT1D,T3008}

> <pdid>
PD000869

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16871}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 15 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 14  1  0
 14 15  2  0
 15  2  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15205

> <plate>
PLATE 001

> <well>
C9

> <supplier_cmpd_name>
Monobenzone

> <ctcr_id>
4368

> <supplier_cmpd_id>
T0759

> <smiles>
Oc1ccc(OCc2ccccc2)cc1

> <pd_targets>
{FTL,LMNA,CYP2C19,HIF1A,ALOX15,CYP1A2,PTGS2,SLC6A2,PTGS1,TYR}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Transcription factor",Transporter,"Cytochrome P450",Oxidoreductase,"Electrochemical transporter","Cytochrome P450 family 2","Cytochrome P450 fam
ily 1","SLC superfamily of solute carriers","Cytochrome P450 family 2C","Cytochrome P450 family 1A","SLC06 neurotransmitter transporter family","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","Eicosanoid turnover","SLC superfamily of solute carriers","1.-.-.- Oxidoreductases","CYP2 family: drug metabolising subset",Lipoxygenases,"CYP1 family",Cycloox
ygenase,"SLC6 neurotransmitter transporter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport","Cell Cycle",Metabolism,"Cellular responses to external stimuli",Disease,"Membrane Trafficking",Mitotic,"Biological oxidations","Cellular responses to stress","Metabolism
 of lipids","Disorders of transmembrane transporters","Metabolism of amino acids and derivatives","trans-Golgi Network Vesicle Budding","M Phase","Phase I - Functionalization of compounds","Cellular r
esponse to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","SLC transporter disorders","Fatty acid metabolism","Melanin biosynthesis","Golgi Associated Vesicle Biogenesis","Mitoti
c Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","Defective SLC6A2
 causes orthostatic intolerance (OI)","Arachidonic acid metabolism","Mitotic Anaphase",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Nuclear Envel
ope (NE) Reassembly","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE
) Reformation"}

> <broad_targets>
{TYR}

> <broad_moa>
{"melanin inhibitor"}

> <synonyms>
{RESTW91,Monobenzone,4-Benzyloxyphenol,4Benzyloxyphenol,103-16-2,103162,4-(Benzyloxy)phenol,4(Benzyloxy)phenol,"Hydroquinone monobenzyl ether",Benoquin,Benzoquin,"Monobenzyl hydroquinone",Leucodinine,
Monobenzon,Superlite,"Agerite alba","Hydroquinone benzyl ether",P-(BENZYLOXY)PHENOL,P(BENZYLOXY)PHENOL,Dermochinona,T0759,1503031,Prestw-912,MONOBENZONE}

> <pdid>
PD001105

> <targets>
{Others}

> <classes>
{depigmentor,Others}

> <pubchem_cids>
{7638}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 14 14  0  0  0  0            999 V2000
   -0.2091   -6.3568    0.0000 N   0  0
    1.2830   -6.2026    0.0000 C   0  0
    2.1621   -7.4180    0.0000 O   0  0
    1.8954   -4.8324    0.0000 N   0  0
    1.0157   -3.6164    0.0000 N   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -0.0031    2.7742    0.0000 N   0  3
    1.2946    3.5265    0.0000 O   0  5
   -1.3033    3.5223    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
M  CHG  2  12   1  13  -1
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15206

> <plate>
PLATE 001

> <well>
C10

> <supplier_cmpd_name>
Furacilin

> <ctcr_id>
6585

> <supplier_cmpd_id>
T0897

> <smiles>
NC(=O)N/N=C/c1oc(cc1)[N+]([O-])=O

> <pd_targets>
{ALDH1A1,LMNA,RORC,TP53,CYP3A4,KDM4E,TGR,GOR}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Epigenetic regulator",Oxidoreductase,"Nuclear receptor","Cytochrome P450",Eraser,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 
3","Lysine demethylase","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 
3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","Chromatin modifying enzymes","1F. Retinoic acid-related orphans","CYP3 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Biological oxidations",Mitotic,"RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of lipids","Phase I - Functionalizatio
n of compounds","M Phase","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Ethanol oxidation","Mitotic Metaphase and Anaphase"
,"Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","p53-Depend
ent G1 DNA Damage Response","Biosynthesis of maresins","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","
Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA inhibitor"}

> <synonyms>
{nitrofurazone,Nitrofural,Furacilin,59-87-0,59870,Furacin,Furacillin,Actin-N,ActinN,Aldomycin,Furacine,Furaldon,Nifuzon,"5-Nitro-2-furaldehyde semicarbazone","5Nitro2furaldehyde semicarbazone",Babroci
d,Chemofuran,Furacinetten,Furacoccid,Furacycline,Furaziline,Furazone,Mastofuran,Monafuracin,N,T0897,1500434,Prestw-492,NITROFURAZONE}

> <pdid>
PD001837

> <targets>
{}

> <classes>
{"antiinfective (topical)"}

> <pubchem_cids>
{5447130}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 40 39  0  0  1  0            999 V2000
   20.7998    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   18.1999   -1.5000    0.0000 O   0  0
   16.8999    0.7500    0.0000 N   0  0
   15.5999    0.0000    0.0000 C   0  0  1  0  0  0
   14.2999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 S   0  0
   11.6999    0.7500    0.0000 S   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0  1  0  0  0
    9.0968    2.2508    0.0000 C   0  0
   10.3946    3.0031    0.0000 O   0  0
    7.7960    2.9994    0.0000 N   0  0
    7.7929    4.5002    0.0000 C   0  0
    6.4921    5.2488    0.0000 C   0  0
    6.4890    6.7488    0.0000 O   0  0
    5.1944    4.4965    0.0000 O   0  0
    7.7999    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
   15.5968   -1.5008    0.0000 C   0  0
   16.8945   -2.2531    0.0000 O   0  0
   14.2960   -2.2494    0.0000 N   0  0
   14.2929   -3.7502    0.0000 C   0  0
   12.9921   -4.4988    0.0000 C   0  0
   12.9890   -5.9988    0.0000 O   0  0
   11.6943   -3.7465    0.0000 O   0  0
   22.0998    0.7500    0.0000 C   0  0  1  0  0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6991    0.7496    0.0000 O   0  0
   23.3998   -1.5000    0.0000 O   0  0
   22.0998    2.2500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  6
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
  1 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 36 40  1  6
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15207

> <plate>
PLATE 001

> <well>
C11

> <supplier_cmpd_name>
L(-)-Glutathione

> <ctcr_id>
11703

> <supplier_cmpd_id>
T1085L

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

> <pd_targets>
{MAPT,ALD,FFP,GSR,GSTM2,MGST1,GSTA1,GSTA2,GSTM1,GSTM3,GSTM4,GSTM5,GSTP1,GSTT1,GSTT2,GSTT2B,HPGDS}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,Transferase,Oxidoreductase}

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

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)",Metabolism,"Transmission across Chemical Synapses","RNA Polymerase II Transcription","Biological oxidations","Neurotransmitter receptors and postsy
naptic signal transmission","Generic Transcription Pathway","Phase II - Conjugation of compounds","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Glutathio
ne conjugation","Post NMDA receptor activation events","TP53 Regulates Metabolic Genes","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{GSR}

> <broad_moa>
{}

> <synonyms>
{oxiglutatione,"glutathione disulfide",27025-41-8,27025418,GSSG,"oxidized glutathione","L-Glutathione oxidized","LGlutathione oxidized","Glutathione disulphide",Glutathione-ssg,Glutathionessg,"glutath
ione oxidized","Glutathone disulfide",Bi(glutathion-S-yl),Bi(glutathionSyl),Oxigluthione,Glutathione,ox,T1085L,L(-)-Glutathione}

> <pdid>
PD002533

> <targets>
{"Glutathione reductase"}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{65359}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 21 23  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  2  0
 15  7  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15208

> <plate>
PLATE 001

> <well>
D2

> <supplier_cmpd_name>
Piperine

> <ctcr_id>
4023

> <supplier_cmpd_id>
T3002

> <smiles>
O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3

> <pd_targets>
{MAOA,ALDH1A1,TRPV1,KDM4E,MAPK1,MAOB,HSD17B10,NPC1,RAB9A,RORC,TGR,AMPC,HPGD,SMN1,CYP3A4,CTSD,ALOX5,GABRA1,GABRB2,GABRG2,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Epigenetic regulator",Transporter,"Transcription factor",Oxidoreductase,"Voltage-gated ion channel",Eraser,Kinase,Hydrolase,"Nuclear receptor",Reader,"Cytochrome P450",Protease,
"Ligand-gated ion channel","Primary active transporter","Transient receptor potential channel","Lysine demethylase","Protein Kinase","Nuclear hormone receptor subfamily 1","Methyl-lysine/arginine bind
ing protein","Cytochrome P450 family 3","Aspartic protease","GABA-A receptor","ATP-binding cassette","Jumonji domain-containing","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group
 F","Tudor domain","Cytochrome P450 family 3A","Aspartic protease AA clan","ABCB subfamily","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3
A4","Aspartic protease A1A subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,Receptors,"Catecholamine turnover","Voltage-gated ion channels","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Nuclear 
hormone receptors","Eicosanoid turnover","Cytochrome P450","Peptidases and proteinases","ATP-binding cassette transporter family","Transient Receptor Potential channels","1.14.11.- Histone demethylase
s","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC65 NPC-type cholesterol transporters","1F. Retinoic acid-related orphans","Prostaglandin synthases","CYP3 family","AA: Aspartic (A) Peptidases",L
ipoxygenases,"ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","A1: Pepsin","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Signal Transduction","Gene expression (Transcription)","Metabolism of RNA","Biological oxidations","Ion channel transport","Innate Immune Sy
stem","Metabolism of amino acids and derivatives","Plasma lipoprotein assembly",remodeling,"and clearance","Signaling by Rho GTPases","RNA Polymerase II Transcription","Metabolism of lipids","Metaboli
sm of non-coding RNA","Signaling by Nuclear Receptors","Abacavir transport and metabolism","Phase I - Functionalization of compounds","Stimuli-sensing channels","Toll-like Receptor Cascades","Branched
-chain amino acid catabolism","Plasma lipoprotein clearance","Rho GTPase cycle","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","snRNP Assembly","ESR-mediat
ed signaling","Abacavir transmembrane transport","Amine Oxidase reactions","Ethanol oxidation","TRP channels","Toll Like Receptor 5 (TLR5) Cascade","LDL clearance","RHOBTB GTPase Cycle","Transcription
al regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Estrogen-dependent gene expression","Biosynthesis of DPA-derived SPMs","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and 
MAOB","MyD88 cascade initiated on plasma membrane","RHOBTB3 ATPase cycle","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Biosynth
esis of DPAn-3 SPMs","MAP kinase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived 13-series resolvins","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK t
argets","ERKs are inactivated"}

> <broad_targets>
{MAOA,MAOB,TRPV1}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{piperine,94-62-2,94622,1-Piperoylpiperidine,1Piperoylpiperidine,Piperin,Bioperine,"(E,E)-1-piperoylpiperidine","(E,E)1piperoylpiperidine","FEMA No. 2909","N-((E,E)-Piperoyl)piperidine","N((E,E)Pipero
yl)piperidine",7780-20-3,7780203,"Piperidine, 1-piperoyl-, (E,E)-","Piperidine, 1piperoyl, (E,E)",UNII-U71XL721QK,UNIIU71XL721QK,(2E,4E)-5-(1,4E)5(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent,3benzodiox
ol5yl)1piperidin1ylpent,T3002,1500873,Piperine,PIPERINE}

> <pdid>
PD001540

> <targets>
{Autophagy,Endogenous Metabolite,P-glycoprotein}

> <classes>
{analeptic,antibacterial,Autophagy,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{638024}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 20 22  0  0  1  0            999 V2000
    6.4995   -3.7442    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  5  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15209

> <plate>
PLATE 001

> <well>
D3

> <supplier_cmpd_name>
Naringenin

> <ctcr_id>
1249

> <supplier_cmpd_id>
T2838

> <smiles>
Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{CBR1,CYP19A1,CYP2C19,LEF,CA4,CA7,FTL,CALM1,SHBG,CYP3A4,CYP2C9,AKR1B1,POL,CA12,DPP4,GLO1,ESR1,CYP1A2,ABCB1A,ESR2,HSD17B2,HSD17B10,GSK3B,CYP1B1,CYP1A1,PSMB5,HSD17B1,ABCC1,AKR1C1,RORC,ALOX12,KMT2A,MEN1,
TRPM3,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Secreted protein","Transcription factor",Transporter,"Epigenetic regulator","Ion channel",Oxidoreductase,"Cytochrome P450",Protease,Lyase,Hydrolase,"Nuclear receptor","
Primary active transporter",Kinase,Reader,"Voltage-gated ion channel","Cytochrome P450 family 19","Cytochrome P450 family 2","Metallo protease","Cytochrome P450 family 3","Serine protease","Nuclear ho
rmone receptor subfamily 3","Cytochrome P450 family 1","ATP-binding cassette","Protein Kinase","Threonine protease","Nuclear hormone receptor subfamily 1",Bromodomain,"Voltage-gated calcium channel","
Cytochrome P450 family 19A","Cytochrome P450 family 2C","Metallo protease MAE clan","Cytochrome P450 family 3A","Serine protease SC clan","Nuclear hormone receptor subfamily 3 group A","Cytochrome P45
0 family 1A","ABCB subfamily","CMGC protein kinase group","Cytochrome P450 family 1B","Threonine protease PBT clan","ABCC subfamily","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 19A
1","Cytochrome P450 2C19","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 2C9","Serine protease S9B subfamily","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome 
P450 1A1","Nuclear hormone receptor subfamily 3 group A member 2","CMGC protein kinase GSK family","Cytochrome P450 1B1","Threonine protease T1A subfamily","Nuclear hormone receptor subfamily 1 group 
F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Eicosanoid turnover","Cytochrome P450","Carbonic anhydrases","1.-.-.- Oxidoreductases","Peptidases and proteinases","Nuclear hormone receptors","ATP-bin
ding cassette transporter family","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Prostaglandin synthases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP2 family: drug metabolising subset","CY
P3 family","SC: Serine (S) Peptidases","Steroid hormone receptors","CYP1 family","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","PB: Threonine (T) Peptidases","ABCC subfamily","1F. R
etinoic acid-related orphans",Lipoxygenases,"Transient Receptor Potential channels","Voltage-gated calcium channels","S9: Prolyl oligopeptidase","3A. Estrogen receptors","Glycogen synthase kinase (GSK
) family","T1: Proteasome","GSK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Transport of small molecules","Vesicle-mediated transport","Neuronal System","Metabolism of proteins","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Develop
mental Biology","Metabolism of lipids","Biological oxidations","Infectious disease","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Membrane Trafficking","Transmission acro
ss Chemical Synapses","Peptide hormone metabolism","The citric acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Me
tabolism of amino acids and derivatives",Mitotic,"Signaling by GPCR","Ion channel transport","Nervous system development","Fatty acid metabolism","Phase I - Functionalization of compounds","Uptake and
 actions of bacterial toxins","Erythrocytes take up carbon dioxide and release oxygen","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Biosynth
esis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Incretin synthesis",secretion,"and inactivation","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription P
athway","PIP3 activates AKT signaling","Branched-chain amino acid catabolism","SARS-CoV Infections","Regulation of mitotic cell cycle","GPCR downstream signalling","Stimuli-sensing channels","Axon gui
dance","Arachidonic acid metabolism","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","Golgi Associated Vesicle Biogenesis","Activation of NMDA receptors and post
synaptic events","Biosynthesis of DHA-derived SPMs","Metabolism of steroid hormones",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Pyruvate metabolism","Transcriptional regulation b
y RUNX1","Negative regulation of the PI3K/AKT network","SARS-CoV-1 Infection","APC/C-mediated degradation of cell cycle proteins","G alpha (i) signalling events","Bile acid and bile salt metabolism","
Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","TRP channels","NCAM signaling for neurite out-growth","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Endogenous ster
ols",Xenobiotics,"Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate P
I3K/AKT Signaling","Estrogen biosynthesis","SARS-CoV-1 Genome Replication and Transcription","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Visual phototransduction","
Synthesis of Leukotrienes (LT) and Eoxins (EX)","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","NCAM1 interactions","CYP2E1
 reactions","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","R
eplication of the SARS-CoV-1 genome","APC/C:Cdc20 mediated degradation of mitotic proteins","The canonical retinoid cycle in rods (twilight vision)","Synthesis of bile acids and bile salts via 24-hydr
oxycholesterol","Biosynthesis of DPAn-3-derived maresins","Ras activation upon Ca2+ influx through NMDA receptor","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cel
l cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{CYP19A1,CYP1B1,ESR2,GLO1,HSD17B1}

> <broad_moa>
{"aromatase inhibitor","TRPV antagonist"}

> <synonyms>
{naringenin,480-41-1,480411,"(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one","(S)5,7Dihydroxy2(4hydroxyphenyl)chroman4one",(S)-Naringenin,(S)Naringenin,pelargidanon,Salipurol,naringetol,(2S)-Narin
genin,(2S)Naringenin,salipurpol,Asahina,Naringenine,UNII-HN5425SBF2,UNIIHN5425SBF2,"CCRIS 5839",YSO1,(-)-(2S)-Naringenin,()(2S)Naringenin,CHEMBL9352,(S)-2,(S)2,3-D,3D,T2838,1500746,Naringenin,NARINGEN
IN}

> <pdid>
PD001602

> <targets>
{Endogenous Metabolite,Influenza Virus,PPAR,Reactive Oxygen Species}

> <classes>
{gibberellin antagonist,antiulcer,Anti-infection,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{439246}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 35 39  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -7.7942   -7.5000    0.0000 O   0  0
   -9.0933   -5.2500    0.0000 C   0  0
   -9.9593   -5.7500    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.2465   -4.0652    0.0000 O   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990    2.2508    0.0000 C   0  0
   -2.5983    3.0004    0.0000 O   0  0
   -0.0005    3.0016    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 21 25  1  0
 25 14  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  8  1  0
 28 13  1  0
 28 29  1  0
 10 30  1  0
 30  5  1  0
 30 31  1  0
 31  2  1  0
 31 32  1  0
  5 33  1  0
 33 34  1  0
 33 35  2  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15210

> <plate>
PLATE 001

> <well>
D4

> <supplier_cmpd_name>
Asiatic acid

> <ctcr_id>
6690

> <supplier_cmpd_id>
T2827

> <smiles>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(O)=O

> <pd_targets>
{PYGM,AKR1B1,AKR1B10}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

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

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Metabolism of lipids","Metabolism of vitamins and cofactors","Glycogen metabolism","Metabolism of steroids","Metabolism of fat-soluble vitamins","Glycogen br
eakdown (glycogenolysis)","Metabolism of steroid hormones","Retinoid metabolism and transport","Pregnenolone biosynthesis"}

> <broad_targets>
{PYGM}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{464-92-6,464926,"Esculentic acid","2,24-Dihydroxyursolic acid","2,24Dihydroxyursolic acid",NSC-166063,NSC166063,103974-74-9,103974749,143839-02-5,143839025,"2,3,24-Trihydroxy-12-ursen-28-oic acid","2
,3,24Trihydroxy12ursen28oic acid","Esculentic acid (Diplazium)",SCHEMBL136639,89786-83-4,89786834,BBL009967,STK801367,AKOS005613009,AC-6027,AC6027,M,S2266,"Asiatic Acid"}

> <pdid>
PD000579

> <targets>
{"p38 MAPK"}

> <classes>
{MAPK}

> <pubchem_cids>
{296191}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 15 14  0  0  0  0            999 V2000
    7.6943   -1.8787    0.0000 Na  0  3
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  5
    3.8912   -5.2570    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
  3 13  1  0
 13 14  1  0
 13 15  2  0
M  CHG  2   1   1  14  -1
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15211

> <plate>
PLATE 001

> <well>
D5

> <supplier_cmpd_name>
Sodium Danshensu

> <ctcr_id>
6742

> <supplier_cmpd_id>
T2944

> <smiles>
[Na+].OC(Cc1ccc(O)c(O)c1)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium Danshensu",67920-52-9,67920529,"Danshensu sodium salt","Danshensu (sodium salt)","sodium 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate","sodium 3(3,4dihydroxyphenyl)2hydroxypropanoate","Danshen
su sodium","sodium;3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate","sodium;3(3,4dihydroxyphenyl)2hydroxypropanoate","Benzenepropanoic acid",a,3,4-trihydroxy-,4trihydroxy,m,T2944,S2401}

> <pdid>

> <targets>
{Others,P450,"P450 (e.g. CYP17)"}

> <classes>
{Others}

> <pubchem_cids>
{23711819,101781900}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  4  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  2  1  0
 13 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15212

> <plate>
PLATE 001

> <well>
D6

> <supplier_cmpd_name>
Baicalein

> <ctcr_id>
4052

> <supplier_cmpd_id>
T2858

> <smiles>
Oc1cc2OC(=CC(=O)c2c(O)c1O)c3ccccc3

> <pd_targets>
{CYP1A1,GRK6,ALOX15,XDH,KMT2A,MEN1,CDK1,KDM4E,APEX1,MAPT,FFP,THRB,RORC,ALOX15B,DXR,AURKB,LOX1.1,ALOX12,ALOX5,LEF,BLM,CYP2C9,HPGD,TP53,PTGS1,PTGS2,POL,PREP,ALD,SI,UGT1A1,HSD17B10,ALDH1A1,GLO1,L3MBTL1,C
SNK2A1,CSNK2A2,CSNK2A3,CSNK2B,RECQL,SMN1,KDM1A,CYP1B1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,CYP3A4,DYRK1A,HSD17B3,LOX1.5,CCNB1,HBB
,CYP1A2,CYP2D6,PTPRS,REP,CYP2C19,ABCB1,GPR35,CREB1,PRSS1,PRSS2,PRSS3,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Ion channel","Secreted protein",Transporter,"Membrane receptor","Unclassified protein","Cytochrome P450",Kinase,Oxidore
ductase,Reader,Eraser,Transferase,"Nuclear receptor",Protease,Hydrolase,Lyase,"Ligand-gated ion channel",Phosphatase,"Primary active transporter","Family A G protein-coupled receptor","Voltage-gated i
on channel","Cytochrome P450 family 1","Protein Kinase",Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 2","Serine protease","Methyl-
lysine/arginine binding protein","GABA-A receptor","Cytochrome P450 family 3","Protein Phosphatase","Cysteine protease","ATP-binding cassette","Small molecule receptor (family A GPCR)","Voltage-gated 
calcium channel","Cytochrome P450 family 1A","AGC protein kinase group","CMGC protein kinase group","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor
 subfamily 1 group F","Other protein kinase group","Metallo protease MAE clan","Cytochrome P450 family 2C","Serine protease SC clan","MBT domain","Tudor domain","Lysine-specific demethylase","Cytochro
me P450 family 1B","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Tyrosine protein phosphatase","Cysteine protease CA clan","ABCB subfamily","Carboxylic acid receptor","Serine protease PA cl
an","Cytochrome P450 1A1","AGC protein kinase GRK family","CMGC protein kinase CDK family","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group F member 
3","Other protein kinase AUR family","Metallo protease M34 family","Cytochrome P450 2C9","Serine protease S9A subfamily","Other protein kinase CK2 family","Cytochrome P450 1B1","Cytochrome P450 3A4","
CMGC protein kinase DYRK family","Cytochrome P450 2D6","Receptor tyrosine-protein phosphatase","Cysteine protease C1A family","Cytochrome P450 2C19","Kynurenic acid receptor","Serine protease S1A subf
amily","AGC protein kinase GRK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","Eicosanoid turnover","1.-.-.- Oxidoreductases","Chromatin modifying enzymes","Nuclear h
ormone receptors","Catalytic receptors","Peptidases and proteinases","UDP glucuronosyltransferases (UGT)","Anti-infective targets","ATP-binding cassette transporter family","G protein-coupled receptor
s","Voltage-gated ion channels","CYP1 family","AGC: Containing PKA",PKG,"PKC families",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","1A. Thyroid hormo
ne receptors","1F. Retinoic acid-related orphans","Receptor kinases","CYP2 family: drug metabolising subset","Prostaglandin synthases","SC: Serine (S) Peptidases","CYP3 family","Receptor tyrosine phos
phatase (RTP) family","Viral protein targets","ABCB subfamily","Orphan and other 7TM receptors","Voltage-gated calcium channels","G protein-coupled receptor kinases (GRKs)","Cyclin-dependent kinase (C
DK) family","Other protein kinases","S9: Prolyl oligopeptidase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Coronavirus (CoV) proteins","Class A Orphans","GRK4 subf
amily","CDK1 subfamily","Aurora kinase (Aur) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Cell Cycle","DNA Repair","Neuronal System","Metabolism of proteins","Gene expression (Transcription)",Disease,"Metabolism of RNA","Immune System","Developmental Biol
ogy","Biological oxidations","Signaling by GPCR","Metabolism of lipids","Metabolism of nucleotides",Mitotic,"Base Excision Repair","Transmission across Chemical Synapses","Post-translational protein m
odification","RNA Polymerase II Transcription","Infectious disease","DNA Double-Strand Break Repair","Cell Cycle Checkpoints","Diseases of metabolism","Metabolism of amino acids and derivatives","The 
citric acid (TCA) cycle and respiratory electron transport","Metabolism of non-coding RNA","Intracellular signaling by second messengers","Innate Immune System","Signaling by Receptor Tyrosine Kinases
","Abacavir transport and metabolism","Nervous system development","Phase I - Functionalization of compounds","GPCR downstream signalling","Biosynthesis of specialized proresolving mediators (SPMs)","
Nucleobase catabolism","Regulation of mitotic cell cycle","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission",SUMOylation,"Generic Transcription P
athway","Fatty acid metabolism","M Phase","Uptake and actions of bacterial toxins","Homology Directed Repair","G1/S DNA Damage Checkpoints","Diseases of carbohydrate metabolism","Metabolic disorders o
f biological oxidation enzymes","Branched-chain amino acid catabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","snRNP Assembly","PIP3 activates AKT signaling","Mitotic G1 phase and G1/S tran
sition","Neutrophil degranulation","Signaling by NTRKs","SARS-CoV Infections","Abacavir transmembrane transport","GPCR ligand binding","Toll-like Receptor Cascades","Axon guidance","Cytochrome P450 - 
arranged by substrate type","G alpha (s) signalling events","Biosynthesis of DPA-derived SPMs","Purine catabolism","APC/C-mediated degradation of cell cycle proteins","Resolution of AP sites via the m
ultiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Arachidonic acid
 metabolism","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","
p53-Dependent G1/S DNA damage checkpoint","Intestinal saccharidase deficiencies","Defective UGT1A1 causes hyperbilirubinemia","Ethanol oxidation","Pyruvate metabolism","Transcriptional Regulation by T
P53","PTEN Regulation","G0 and Early G1","Fatty acyl-CoA biosynthesis","Signaling by NTRK3 (TRKC)","SARS-CoV-2 Infection","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 5 (TLR5) Cascade","
NCAM signaling for neurite out-growth",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","PCNA-Dependent Long Patch Base Excision
 Repair","Post NMDA receptor activation events","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of 15-eicosatetraenoic acid derivatives","Mitot
ic Anaphase","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Regulation of TP53 Activity","Regulation of PTEN gene transcripti
on","Endogenous sterols","Biosynthesis of maresins","Synthesis of very long-chain fatty acyl-CoAs","SARS-CoV-2 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","NCAM1
 interactions","Biosynthesis of DPAn-3-derived protectins and resolvins","APC/C:Cdc20 mediated degradation of mitotic proteins","Activation of AMPK downstream of NMDARs","Separation of Sister Chromati
ds","Biosynthesis of DPAn-3-derived maresins","Biosynthesis of DPAn-3-derived 13-series resolvins","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","Stabilization of p53","Regulation of
 TP53 Activity through Methylation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Replication of the SARS-CoV-2 genome","MAP kinase activation
","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3
 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{baicalein,491-67-8,491678,"5,6,7-Trihydroxyflavone","5,6,7Trihydroxyflavone","5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one","5,6,7trihydroxy2phenyl4Hchromen4one",Noroxylin,BaiKalein,"5,6,7-trihydroxy-2
-phenylchromen-4-one","5,6,7trihydroxy2phenylchromen4one",Baicelein,MFCD00017459,UNII-49QAH60606,UNII49QAH60606,NSC661431,CHEMBL8260,4H-1-Benzopyran-4-one,4H1Benzopyran4one,5,6,7-trih,7trih,T2858,1504
002,Baicalein,BAICALEIN}

> <pdid>
PD000773

> <targets>
{Ferroptosis,Influenza Virus,Xanthine Oxidase}

> <classes>
{antiviral (HIV),Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5281605}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.6028   -5.9967    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15213

> <plate>
PLATE 001

> <well>
D7

> <supplier_cmpd_name>
(+)-Catechin Hydrate

> <ctcr_id>
808

> <supplier_cmpd_id>
T2778

> <smiles>
O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

> <pd_targets>
{NOS3,NFKB1,PTGS1,TSHR,GAA,ALPG,ALPI,HSD17B10,KDM4E,TGR,CYP3A4,ALPL,RAD52,POLB,DNAB,RECA,SMN1,MAPT,RECQL,NPSR1,PTGS2,PMP22,APEX1,F2,ALDH1A1,BLM,DHODH,MGAM,MGAM2,SI,CA3,CA5A,KMT2A,MEN1,MAPK1,CA13,CA14,
FFP,ALOX15,CA2,CA5B,CA9,CA12,TDP1,CA1,CA7,CA15,CA4,CA6,ALD,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Epigenetic regulator","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor",Hydrolase,Phosphatase,Eraser,"Cytochrome P450"
,"Peptide receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Glycohormone receptor","Jumonji domain-containing","Cytochrome P450 family 3A","Cytochrome P450 3A4","Unclassified 
protein",Reader,Protease,"Methyl-lysine/arginine binding protein","Serine protease","Tudor domain","Short peptide receptor (family A GPCR)","Serine protease PA clan","Neuropeptide receptor","Serine pr
otease S1A subfamily",Lyase,Kinase,Transferase,Bromodomain,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"L-Arginine turnover","Eicosanoid turnover","G protein-coupled receptors","3.2.1.- Glycosidases","Chromatin modifying enzymes","Cytochrome P450","Nitric oxide synthases",Cyclooxygen
ase,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases","CYP3 family","Peptidases and proteinases","Neuropeptide S receptor","PA: Serine (S) Peptidases","S1: Chymotrypsin","Carbonic anhy
drases","Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Prostaglandin synthases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Metabolism of proteins","DNA Repair","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","I
nfectious disease","Diseases of metabolism","Post-translational protein modification","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Base Excision Repair","Signaling by 
VEGF","Signaling by Interleukins","Fatty acid metabolism","Leishmania infection","Diseases of carbohydrate metabolism","Post-translational modification: synthesis of GPI-anchored proteins","Phospholip
id metabolism","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Resolution of Abasic Sites (AP sites)","VEGFA-VEGFR2 Pathw
ay","Interleukin-1 family signaling","Arachidonic acid metabolism","Leishmania parasite growth and survival","Glycogen storage diseases","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived
 SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","VEGFR2 mediated vascular permeabili
ty","Interleukin-1 signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","Sy
nthesis of PA","Biosynthesis of maresins","HDR through Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated an
ti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Metabolism of RNA","Neuronal System","Developmental Biology","Metabolism of non-coding RNA","Transmission across Chemical Syn
apses","Nervous system development","Diseases of hemostasis","Biological oxidations","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiat
ion of Schwann cell myelination","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynapti
c events","Biosynthesis of DPA-derived SPMs","Defective factor VIII causes hemophilia A","Ethanol oxidation","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Defective F8 cleavage
 by thrombin","HDR through Homologous Recombination (HRR)","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and stran
d exchange","Transport of small molecules","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","Innate Immune System","O2/CO2 exchange in erythrocytes","Cellular response
s to stress","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Nonhomologous End-Joining (NHEJ)","Toll Like Receptor 5 (TLR5) Casca
de","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","MyD88 cascade initiated on plasma membrane","Interleukin-12 signaling","Biosynthesis of D-series reso
lvins","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"fatty acid synthase inhibitor"}

> <synonyms>
{(+)-catechin,(+)catechin,Cianidanol,154-23-4,154234,CATECHIN,"Catechuic acid",Cyanidanol,D-Catechin,DCatechin,"Catechinic acid",Catergen,Cianidol,(+)-Cyanidanol,(+)Cyanidanol,(+)-Catechol,(+)Catechol
,Biocatechin,(+)-Cyanidan-3-ol,(+)Cyanidan3ol,"(+)-Catechin Hydrate","(+)Catechin Hydrate",D-(+)-Catechin,D(+)Catechin,Dexcyanidanol,D-Catechol,DCatechol,Catec,T0822,T2778,T2856,210205,Epicatechin,CIA
NIDANOL}

> <pdid>
PD002152

> <targets>
{Apoptosis,COX,Endogenous Metabolite,Influenza Virus}

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

> <pubchem_cids>
{9064}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 19 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -1.2910   -8.2504    0.0000 Br  0  0
    3.9051   -8.2502    0.0000 Br  0  0
    3.9051   -5.2503    0.0000 N   0  0
    0.0000    3.0000    0.0000 O   0  0
    6.4058   -2.6250    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 11 16  1  0
 10 17  1  0
  3 18  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15214

> <plate>
PLATE 001

> <well>
D8

> <supplier_cmpd_name>
Ambroxol

> <ctcr_id>
3944

> <supplier_cmpd_id>
T0920

> <smiles>
C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O.Cl

> <pd_targets>
{LMNA,GBA,ALOX15,AMPC,TDP1,TSHR,CYP3A4,CYP2D6,SLC6A4,HIF1A,CYP1A2}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor",Transporter,"Transcription factor",Oxidoreductase,Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450","Electrochemical transporter","P
eptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 1","Glycohormone receptor","Cytochrome P450 family 3
A","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"3.2.1.- Glycosidases","Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers",Lipoxygenases,"Glycoprotein hormone re
ceptors","CYP3 family","CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter family","CYP1 family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"DNA Repair",Disease,"Neuronal System","Cellular responses to external stimuli",Mitotic,"Metabolism of lipids","DNA Double-Strand Break Repair","Infectious disease","Biologica
l oxidations","Transmission across Chemical Synapses","Cellular responses to stress","M Phase","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Nonhomologous End-
Joining (NHEJ)","Leishmania infection","Phase I - Functionalization of compounds","Neurotransmitter clearance","Cellular response to hypoxia","Mitotic Metaphase and Anaphase","Glycosphingolipid metabo
lism","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Serotonin clearance from the synap
tic cleft","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infecti
on","Biosynthesis of maresins",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","Biosy
nthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{RESTW36,"Ambroxol hydrochloride",23828-92-4,23828924,"Ambroxol HCl",Mucoangin,Mucosolvan,Ambroxolhydrochloride,"trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride","trans4((2Amino3,
5dibromobenzyl)amino)cyclohexanol hydrochloride","cis-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride","cis4((2Amino3,5dibromobenzyl)amino)cyclohexanol hydrochloride",UNII-CC995,UNIICC9
95,T0920,T6234,S3064,Prestw-366,Ambroxol}

> <pdid>
PD012068

> <targets>
{Autophagy,Glucosidase}

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

> <pubchem_cids>
{108013}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 22 24  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
    5.1000    3.2866    0.0000 C   0  0
    6.1594    4.3460    0.0000 C   0  0
    7.5769    3.9432    0.0000 C   0  0
    7.9500    2.4660    0.0000 N   0  0
    9.3675    2.4660    0.0000 C   0  0
   10.3523    1.4662    0.0000 C   0  0  2  0  0  0
    9.0989    0.6456    0.0000 C   0  0
    7.0099    0.0487    0.0000 C   0  0  2  0  0  0
    7.9500   -0.8764    0.0000 C   0  0
    9.3675   -0.8764    0.0000 N   0  0
    9.7107   -2.4282    0.0000 C   0  0
   11.1431   -2.8460    0.0000 C   0  0
   12.2175   -1.8015    0.0000 C   0  0
   11.8593   -0.3393    0.0000 C   0  0
   10.3523    0.0487    0.0000 C   0  0  1  0  0  0
    7.0099    1.4662    0.0000 C   0  0  1  0  0  0
    5.4879    1.8243    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 11  1  0
 20 15  1  0
 13 21  1  0
 21  9  1  0
 21 22  1  1
 22  6  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15215

> <plate>
PLATE 001

> <well>
D9

> <supplier_cmpd_name>
(-)-Sparteine sulfate pentahydrate

> <ctcr_id>
1847

> <supplier_cmpd_id>
T0792

> <smiles>
OS(=O)(=O)O.C1CCN2C[C@@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SPARTEINE SULFATE",SR-05000001541,SR05000001541,"Lupinidine sulfate salt",SPECTRUM300548,HMS1923G15,HMS2091A17,Pharmakon1600-00300548,Pharmakon160000300548,299-39-8,299398,NSC755834,CCG-212458,CCG21
2458,NSC-755834,SR-05000001541-1,SR050000015411,T0792,300548,"(-)-Sparteine sulfate pentahydrate"}

> <pdid>

> <targets>
{}

> <classes>
{oxytocic}

> <pubchem_cids>
{16667748}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 22 23  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1983    3.0012    0.0000 O   0  0
   -3.9005    5.2525    0.0000 N   0  0
   -5.2002    6.0029    0.0000 C   0  0
   -5.2034    7.5029    0.0000 C   0  0
   -6.5039    8.2502    0.0000 C   0  0
   -7.8014    7.4976    0.0000 C   0  0
   -7.7984    5.9976    0.0000 C   0  0
   -6.4978    5.2502    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15216

> <plate>
PLATE 001

> <well>
D10

> <supplier_cmpd_name>
Acetohexamide

> <ctcr_id>
1426

> <supplier_cmpd_id>
T0816

> <smiles>
CC(=O)c1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCCCC2

> <pd_targets>
{LMNA,TSHR,THRB,BLM,ALDH1A1,CHRM1,AMPC,ABCC8,KCNJ11,KCNJ1}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Transcription factor",Enzyme,"Ion channel","Family A G protein-coupled receptor","Nuclear receptor",Oxidoreductase,Hydrolase,"Voltage-gated ion channel","
Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Potassium channels","Glycohormone receptor","Nuclear hormone receptor subfamily 1 gr
oup A","Monoamine receptor","Inwardly rectifying potassium channel","Nuclear hormone receptor subfamily 1 group A member 2","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Nuclear hormone receptors","Voltage-gated ion channels","Glycoprotein hormone receptors","1A. Thyroid hormone receptors","Acetylcholine recepto
rs (muscarinic)","Potassium channels","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Metabolism of proteins","DNA Repair",Metabolism,"Signal Transduction","Neuronal System",Mitotic,"Infectious disease","Post-translational protein modification","DNA Double-Strand
 Break Repair","Biological oxidations","Signaling by GPCR","Potassium Channels","M Phase","Leishmania infection",SUMOylation,"Homology Directed Repair","Phase I - Functionalization of compounds","GPCR
 ligand binding","Inwardly rectifying K+ channels","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous Recomb
ination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Potassium transport channels","Mitotic Anaphase","Anti-inflammatory response favouring Leish
mania parasite infection","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Amine ligand-binding receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated an
ti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologo
us DNA pairing and strand exchange"}

> <broad_targets>
{ABCC8,KCNJ1,KCNJ10,KCNJ11}

> <broad_moa>
{"ATP channel blocker"}

> <synonyms>
{acetohexamide,968-81-0,968810,Dymelor,Acetohexamid,Gamadiabet,Dimelor,Hypoglicil,Metaglucina,Tsiklamid,Dimelin,Minoral,Ordimel,Acetohexamida,Acetohexamidum,1-(4-acetylphenyl)sulfonyl-3-cyclohexylurea
,1(4acetylphenyl)sulfonyl3cyclohexylurea,N-(p-Acetylphenylsulfonyl)-N'-cyclohexylurea,N(pAcetylphenylsulfonyl)N'cyclohexylurea,1-(,1(,T0816,1505425,Prestw-55,Acetohexamide,ACETOHEXAMIDE}

> <pdid>
PD000420

> <targets>
{Others}

> <classes>
{antidiabetic,Others}

> <pubchem_cids>
{1989}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.6028   -5.9967    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15217

> <plate>
PLATE 001

> <well>
D11

> <supplier_cmpd_name>
Cianidanol

> <ctcr_id>
808

> <supplier_cmpd_id>
T0822

> <smiles>
O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

> <pd_targets>
{NOS3,NFKB1,PTGS1,TSHR,GAA,ALPG,ALPI,HSD17B10,KDM4E,TGR,CYP3A4,ALPL,RAD52,POLB,DNAB,RECA,SMN1,MAPT,RECQL,NPSR1,PTGS2,PMP22,APEX1,F2,ALDH1A1,BLM,DHODH,MGAM,MGAM2,SI,CA3,CA5A,KMT2A,MEN1,MAPK1,CA13,CA14,
FFP,ALOX15,CA2,CA5B,CA9,CA12,TDP1,CA1,CA7,CA15,CA4,CA6,ALD,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Epigenetic regulator","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor",Hydrolase,Phosphatase,Eraser,"Cytochrome P450"
,"Peptide receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Glycohormone receptor","Jumonji domain-containing","Cytochrome P450 family 3A","Cytochrome P450 3A4","Unclassified 
protein",Reader,Protease,"Methyl-lysine/arginine binding protein","Serine protease","Tudor domain","Short peptide receptor (family A GPCR)","Serine protease PA clan","Neuropeptide receptor","Serine pr
otease S1A subfamily",Lyase,Kinase,Transferase,Bromodomain,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"L-Arginine turnover","Eicosanoid turnover","G protein-coupled receptors","3.2.1.- Glycosidases","Chromatin modifying enzymes","Cytochrome P450","Nitric oxide synthases",Cyclooxygen
ase,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases","CYP3 family","Peptidases and proteinases","Neuropeptide S receptor","PA: Serine (S) Peptidases","S1: Chymotrypsin","Carbonic anhy
drases","Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Prostaglandin synthases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Metabolism of proteins","DNA Repair","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","I
nfectious disease","Diseases of metabolism","Post-translational protein modification","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Base Excision Repair","Signaling by 
VEGF","Signaling by Interleukins","Fatty acid metabolism","Leishmania infection","Diseases of carbohydrate metabolism","Post-translational modification: synthesis of GPI-anchored proteins","Phospholip
id metabolism","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Resolution of Abasic Sites (AP sites)","VEGFA-VEGFR2 Pathw
ay","Interleukin-1 family signaling","Arachidonic acid metabolism","Leishmania parasite growth and survival","Glycogen storage diseases","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived
 SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","VEGFR2 mediated vascular permeabili
ty","Interleukin-1 signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","Sy
nthesis of PA","Biosynthesis of maresins","HDR through Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated an
ti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Metabolism of RNA","Neuronal System","Developmental Biology","Metabolism of non-coding RNA","Transmission across Chemical Syn
apses","Nervous system development","Diseases of hemostasis","Biological oxidations","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiat
ion of Schwann cell myelination","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynapti
c events","Biosynthesis of DPA-derived SPMs","Defective factor VIII causes hemophilia A","Ethanol oxidation","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Defective F8 cleavage
 by thrombin","HDR through Homologous Recombination (HRR)","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and stran
d exchange","Transport of small molecules","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","Innate Immune System","O2/CO2 exchange in erythrocytes","Cellular response
s to stress","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Nonhomologous End-Joining (NHEJ)","Toll Like Receptor 5 (TLR5) Casca
de","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","MyD88 cascade initiated on plasma membrane","Interleukin-12 signaling","Biosynthesis of D-series reso
lvins","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"fatty acid synthase inhibitor"}

> <synonyms>
{(+)-catechin,(+)catechin,Cianidanol,154-23-4,154234,CATECHIN,"Catechuic acid",Cyanidanol,D-Catechin,DCatechin,"Catechinic acid",Catergen,Cianidol,(+)-Cyanidanol,(+)Cyanidanol,(+)-Catechol,(+)Catechol
,Biocatechin,(+)-Cyanidan-3-ol,(+)Cyanidan3ol,"(+)-Catechin Hydrate","(+)Catechin Hydrate",D-(+)-Catechin,D(+)Catechin,Dexcyanidanol,D-Catechol,DCatechol,Catec,T0822,T2778,T2856,210205,Epicatechin,CIA
NIDANOL}

> <pdid>
PD002152

> <targets>
{Apoptosis,COX,Endogenous Metabolite,Influenza Virus}

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

> <pubchem_cids>
{9064}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 12 12  0  0  1  0            999 V2000
    4.0097   -3.2952    0.0000 O   0  0
    3.1255   -2.0835    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
   -2.6401    0.8578    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
  9 12  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15218

> <plate>
PLATE 001

> <well>
E2

> <supplier_cmpd_name>
L(+)-Ascorbic acid

> <ctcr_id>
5098

> <supplier_cmpd_id>
T0928

> <smiles>
OCC(O)[C@H]1OC(=O)C(=C1O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR-05000001815,SR05000001815,"L-Ascorbic Acid, Free Acid","LAscorbic Acid, Free Acid",Spectrum_000170,Spectrum000170,Spectrum-000170,"Spectrum 000170",SpecPlus_000867,SpecPlus000867,SpecPlus-000867,"
SpecPlus 000867",Spectrum2_001948,Spectrum2001948,Spectrum2-001948,"Spectrum2 001948",Spectrum3_000228,Spectrum3000228,Spectrum3-000228,"Spectrum3 000228",Spectrum4_001906,Spectrum4001906,Spectrum4-00
1906,"Spectrum4 001906",Spectrum5_000592,Spectrum5000592,Spectrum5-000592,"Spectrum5 000592",BSPBio_001875,BSPBio001875,BSPBio-001875,"BSPBio 001875",KBioGR_002498,KBioGR002498,KBioGR-002498,"KBioGR 0
02498",KBioSS_000650,KBioSS000650,KBioSS-000650,"KBioSS 000650",(r)-5-(1,(r)5(1,2-dihydroxy-ethyl)-3,2dihydroxyethyl)3,4-dihydroxy-5h-furan-2,4dihydroxy5hfuran2,T0928,1502230,"L(+)-Ascorbic acid","ASC
ORBIC ACID"}

> <pdid>
PD000091

> <targets>
{}

> <classes>
{antiviral,antiscorbutic}

> <pubchem_cids>
{54676536}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 16 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 C   0  0
   -1.2993    3.7504    0.0000 C   0  0
   -0.0007    4.5008    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  4 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15219

> <plate>
PLATE 001

> <well>
E3

> <supplier_cmpd_name>
BHT FCC/NF

> <ctcr_id>
1523

> <supplier_cmpd_id>
T0935

> <smiles>
Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C

> <pd_targets>
{ALDH1A1,POLB,CA2,SMN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Lyase,Reader,"Methyl-lysine/arginine binding protein","Tudor domain"}

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

> <pathway_reactome>
{Metabolism,"DNA Repair","Transport of small molecules","Metabolism of RNA","Biological oxidations","Base Excision Repair","O2/CO2 exchange in erythrocytes","Metabolism of non-coding RNA","Phase I - F
unctionalization of compounds","Resolution of Abasic Sites (AP sites)","Erythrocytes take up carbon dioxide and release oxygen","snRNP Assembly","Ethanol oxidation","Resolution of AP sites via the mul
tiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{CA2}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{"6 DI T BUTYL 4 METHYLPHENO","2,6-Di-tert-butyl-4-methylphenol","2,6Ditertbutyl4methylphenol","2,6 Di tert butyl 4 methylphenol","Butylated hydroxytoluene",128-37-0,128370,"128 37 0",Butylhydroxytolu
ene,"2,6-Di-tert-butyl-p-cresol","2,6Ditertbutylpcresol","2,6 Di tert butyl p cresol","2,6-Di-t-butyl-4-methylphenol","2,6Ditbutyl4methylphenol","2,6 Di t butyl 4 methylphenol",Ionol,BHT,DBPC,Dibunol,
Stavox,"Ionol CP",Phenol,2,6-bis(1,6bis(1,"6 bis(1",1-dimethylethy,1dimethylethy,"1 dimethylethy",T0935,1600716,"BHT FCC/NF","2,6-DI-t-BUTYL-4-METHYLPHENOL"}

> <pdid>
PD000451

> <targets>
{}

> <classes>
{antioxidant}

> <pubchem_cids>
{31404}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 26 28  0  0  0  0            999 V2000
    2.6005    1.5054    0.0000 O   0  0
    3.8995    0.7554    0.0000 C   0  0
    5.1983    1.5058    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0994   -0.7387    0.0000 C   0  0
   10.3984   -1.4887    0.0000 C   0  0
   10.3985   -2.9887    0.0000 C   0  0
   11.6975   -3.7386    0.0000 Cl  0  0
    9.0995   -3.7387    0.0000 C   0  0
    7.8004   -2.9887    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  6  1  0
 16 11  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15220

> <plate>
PLATE 001

> <well>
E4

> <supplier_cmpd_name>
Rebamipide

> <ctcr_id>
5683

> <supplier_cmpd_id>
T1562

> <smiles>
OC(=O)C(CC1=CC(=O)Nc2ccccc12)NC(=O)c3ccc(Cl)cc3

> <pd_targets>
{CCKAR}

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

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

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

> <broad_targets>
{FPR1}

> <broad_moa>
{"free radical scavenger"}

> <synonyms>
{90098-04-7,90098047,"90098 04 7",Proamipide,Mucosta,111911-87-6,111911876,"111911 87 6",OPC-12759,OPC12759,"OPC 12759","Rebamipide hydrate",Pramipide,"2-(4-chlorobenzamido)-3-(2-oxo-1,2-dihydroquinol
in-4-yl)propanoic acid","2(4chlorobenzamido)3(2oxo1,2dihydroquinolin4yl)propanoic acid","2 (4 chlorobenzamido) 3 (2 oxo 1,2 dihydroquinolin 4 yl)propanoic acid","2-((4-chlorobenzoyl)amino)-3-(2-oxo-1H
-quinolin-4-yl)propanoic acid","2((4chlorobenzoyl)amino)3(2oxo1Hquinolin4yl)propanoic acid","2 ((4 chlorobenzoyl)amino) 3 (2 oxo 1H quinolin 4 yl)propanoic acid",2-(4-C,2(4C,"2 (4 C",T1562,1505310,Pre
stw-1166,Rebamipide,REBAMIPIDE}

> <pdid>
PD000950

> <targets>
{COX,Prostaglandin Receptor}

> <classes>
{antioxidant,antiulcer,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{5042}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 12 13  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15221

> <plate>
PLATE 001

> <well>
E5

> <supplier_cmpd_name>
7-Hydroxycoumarin

> <ctcr_id>
4184

> <supplier_cmpd_id>
T1693

> <smiles>
Oc1ccc2C=CC(=O)Oc2c1

> <pd_targets>
{LOX1.1,ERAP1,CA9,KDM4E,CASP7,CA12,NTBBF1.1,GAA,GLA,CA1,HPGD,HSD17B10,ALDH1A1,AKR1B1,KMT2A,MEN1,CASP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Oxidoreductase,Protease,Lyase,Eraser,Hydrolase,Reader,"Metallo protease","Lysine demethylase","Cysteine protease",Bromodomain,"Metallo protease MA
E clan","Jumonji domain-containing","Cysteine protease CD clan","Cysteine protease CA clan","Metallo protease M1 family","Cysteine protease C14 family","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Carbonic anhydrases","Chromatin modifying enzymes","3.2.1.- Glycosidases","Eicosanoid turnover","1.-.-.- Oxidoreductases","MA: Metallo (M) Peptidases","1.14.11.-
 Histone demethylases","CD: Cysteine (C) Peptidases","Prostaglandin synthases","M1: Aminopeptidase N","C14: Caspase"}

> <pathway_reactome>
{"Immune System","Cellular responses to external stimuli","Programmed Cell Death",Metabolism,Disease,"Gene expression (Transcription)","Adaptive Immune System","Cellular responses to stress",Apoptosis
,"Reversible hydration of carbon dioxide","Diseases of metabolism","Metabolism of lipids","Cytokine Signaling in Immune system","Metabolism of amino acids and derivatives","Biological oxidations","RNA
 Polymerase II Transcription","Class I MHC mediated antigen processing & presentation","Cellular response to hypoxia","Intrinsic Pathway for Apoptosis","Diseases of carbohydrate metabolism","Sphingoli
pid metabolism","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Metabolism of
 steroids","Generic Transcription Pathway","Antigen Presentation: Folding","assembly and peptide loading of class I MHC","Regulation of gene expression by Hypoxia-inducible Factor","Apoptotic factor-m
ediated response","Glycogen storage diseases","Glycosphingolipid metabolism","Interleukin-12 family signaling","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Metabolism of steroid hormones","
Transcriptional Regulation by TP53","Cytochrome c-mediated apoptotic response","Glycogen storage disease type II (GAA)","Interleukin-12 signaling","Biosynthesis of D-series resolvins","Pregnenolone bi
osynthesis","TP53 Regulates Transcription of Cell Death Genes","Activation of caspases through apoptosome-mediated cleavage","Gene and protein expression by JAK-STAT signaling after Interleukin-12 sti
mulation","TP53 Regulates Transcription of Caspase Activators and Caspases"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{7-hydroxycoumarin,7hydroxycoumarin,93-35-6,93356,7-Hydroxy-2H-chromen-2-one,7Hydroxy2Hchromen2one,7-hydroxycoumarine,7hydroxycoumarine,Hydrangin,Skimmetin,Hydrangine,Skimmetine,7-Oxycoumarin,7Oxycoum
arin,Umbelliferon,"2H-1-Benzopyran-2-one, 7-hydroxy-","2H1Benzopyran2one, 7hydroxy",7-Hydroxy-2H-1-benzopyran-2-one,7Hydroxy2H1benzopyran2one,beta-Umbelliferone,betaUmbelliferone,T1693,231084,7-Hydrox
ycoumarin,UMBELLIFERONE}

> <pdid>
PD002087

> <targets>
{}

> <classes>
{phytoalexin,antifungal}

> <pubchem_cids>
{5281426}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0180    4.4680    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5990    4.4584    0.0000 C   0  0
   -2.5989    5.9584    0.0000 O   0  0
   -3.8984    3.7090    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  2  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15222

> <plate>
PLATE 001

> <well>
E6

> <supplier_cmpd_name>
Trolox

> <ctcr_id>
3478

> <supplier_cmpd_id>
T1710

> <smiles>
Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O

> <pd_targets>
{PTGS2,AMPC,PTGS1,CYP3A4,TSHR,CYP1A2,ALD}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Oxidoreductase,Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","C
ytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors",Cyclooxygenase,"CYP3 family","Glycoprotein hormone receptors","CYP1 family"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Leishmania infection","Phas
e I - Functionalization of compounds","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Cytochrome P450 - a
rranged by substrate type","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite i
nfection",Xenobiotics,"Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{trolox,53188-07-1,53188071,"6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid","6Hydroxy2,5,7,8tetramethylchroman2carboxylic acid","TROLOX C","3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benz
opyran-2-carboxylic acid","3,4Dihydro6hydroxy2,5,7,8tetramethyl2H1benzopyran2carboxylic acid","6-Hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid","6Hydroxy2,5,7,8tetramethylchromane2carboxylic a
cid",MFCD00006846,56305-04-,5630504,T1710,Prestw-530,Trolox}

> <pdid>
PD000212

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

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

> <pubchem_cids>
{40634}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 20 22  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15223

> <plate>
PLATE 001

> <well>
E7

> <supplier_cmpd_name>
Apigenin

> <ctcr_id>
1229

> <supplier_cmpd_id>
T2175

> <smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{THPO,KMT2A,MEN1,LMNA,NFKB1,HBB,CYP2C19,NFO,HIF1A,ALOX15,HPGD,CYP2D6,CYP3A4,GMNN,ABCB1,POL,GUSB,CSNK2A1,SYK,PIM1,MAPK10,LPO,ADORA2A,MAOB,TSHR,CYP1B1,XDH,PTGS2,ELANE,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,
GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,NANH,GSK3B,IP6K2,TNKS,MYOC,FFP,MAOA,DPP3,EGFR,CYP19A1,TTR,NLRP3,CYP1A2,KDM4E,ALDH1A1,BACE1,ESR2,NA,HSD17B10,SMN1,TDP1,MAPT,PARP
1,CFTR,DPP4,CDK6,AKR1B1,ADORA1,LYZ1,ESR1,CDK5,CDK5R1,GSK3A,FABI,MAPK14,HSD17B3,AURKB,CA4,MPO,MUC1,DAPK1,CSNK2A2,CSNK2A3,CSNK2B,PYK,PMP22,APEX1,IPMK,TNKS2,BCHE,FLT3,CCNB1,CCNB2,CCNB3,CDK1,CYP1A1,THRB,N
PC1,IMPA1,APP,ACHE,CA2,CA3,CA1,RORC,GNAI1,RGS12,CYP2C9,PFMRK,MAPK1,NKX2-5,REP,PKM,ALD,NPSR1,LCK,AR,HSD17B1,AKR1B10,PSMB5,ABCG2,ABCC1,GATA4,NOX4,PPARG}

> <pathway_gtopdb>
{"Unclassified protein","Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Secreted protein",Enzyme,"Transcription factor",Transporter,"Membrane receptor","Ion channel",Reader,"
Cytochrome P450",Hydrolase,Oxidoreductase,"Primary active transporter",Kinase,"Family A G protein-coupled receptor",Protease,"Ligand-gated ion channel",Transferase,Eraser,"Nuclear receptor","Other ion
 channel",Lyase,Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 3","ATP-binding cassette","Protein Kinase","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","
Cytochrome P450 family 1","Serine protease","GABA-A receptor","Metallo protease","Cytochrome P450 family 19","Lysine demethylase","Aspartic protease","Nuclear hormone receptor subfamily 3","Methyl-lys
ine/arginine binding protein","Chloride channel","Nuclear hormone receptor subfamily 1","Cysteine protease","Threonine protease","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P45
0 family 3A","ABCB subfamily","Other protein kinase group","TK protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Nucleotide-like receptor (family A GPCR)","Glycohormone re
ceptor","Cytochrome P450 family 1B","Serine protease PA clan","Metallo protease MAE clan","Cytochrome P450 family 19A","Cytochrome P450 family 1A","Jumonji domain-containing","Aspartic protease AA cla
n","Nuclear hormone receptor subfamily 3 group A","Tudor domain","Cystic fibrosis transmembrane conductance regulator","Serine protease SC clan","Nuclear hormone receptor subfamily 1 group A","Cystein
e protease CA clan","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group C","Threonine protease PBT clan","ABCG subfamily
","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 3A4","Other protein kinase CK2 family","Tyrosine protein kinase Syk fami
ly","CAMK protein kinase PIM family","CMGC protein kinase MAPK family","Adenosine receptor","Cytochrome P450 1B1","Serine protease S1A subfamily","CMGC protein kinase GSK family","Metallo protease M49
 family","Tyrosine protein kinase EGFR family","Cytochrome P450 19A1","Cytochrome P450 1A1","Aspartic protease A1A subfamily","Nuclear hormone receptor subfamily 3 group A member 2","Serine protease S
9B subfamily","Nuclear hormone receptor subfamily 3 group A member 1","CMGC protein kinase CDK family","Other protein kinase AUR family","CAMK protein kinase DAPK family","Tyrosine protein kinase PDGF
R family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Neuropeptide receptor","
Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 3 group C member 4","Threonine protease T1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","CMGC protein kin
ase JNK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Other protein targets","Ion channels","Cytochrome P450","Eicosanoid turnover","ATP-binding cassette transporter family","Catalytic receptors","Kinases (EC 2.7.x.x)","G
 protein-coupled receptors","Catecholamine turnover","1.-.-.- Oxidoreductases","Peptidases and proteinases","Poly ADP-ribose polymerases",Transthyretin,"Chromatin modifying enzymes","Nuclear hormone r
eceptors","Other ion channels","Carbonic anhydrases","Acetylcholine turnover","SLC superfamily of solute carriers","Inositol phosphate turnover","Anti-infective targets","2.7.1.40 Pyruvate kinases","N
ADPH oxidases","CYP2 family: drug metabolising subset",Lipoxygenases,"Prostaglandin synthases","CYP3 family","ABCB subfamily","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","C
MGC: Containing CDK",MAPK,GSK3,"CLK families","Adenosine receptors","Glycoprotein hormone receptors","CYP1 family",Cyclooxygenase,"PA: Serine (S) Peptidases","MA: Metallo (M) Peptidases",CYP11,CYP17,C
YP19,"CYP20 and CYP21 families","Pattern recognition receptors","1.14.11.- Histone demethylases","AA: Aspartic (A) Peptidases","Steroid hormone receptors","Chloride channels","SC: Serine (S) Peptidase
s","1A. Thyroid hormone receptors","SLC65 NPC-type cholesterol transporters","Inositol monophosphatase","1F. Retinoic acid-related orphans","Viral protein targets","Neuropeptide S receptor","PB: Threo
nine (T) Peptidases","ABCG subfamily","ABCC subfamily","1C. Peroxisome proliferator-activated receptors","Other protein kinases","TK: Tyrosine kinase","PIM family","Mitogen-activated protein kinases (
MAP kinases)","S1: Chymotrypsin","Glycogen synthase kinase (GSK) family","M49: Dipeptidyl-peptidase III","NOD-like receptor family","A1: Pepsin","3A. Estrogen receptors",CFTR,"S9: Prolyl oligopeptidas
e","Cyclin-dependent kinase (CDK) family","Death-associated kinase (DAPK) family","Coronavirus (CoV) proteins","3C. 3-Ketosteroid receptors","T1: Proteasome","Casein kinase 2 (CK2) family","Non-recept
or tyrosine kinases (nRTKs)","JNK subfamily","GSK subfamily","Receptor tyrosine kinases (RTKs)","CDK4 subfamily","p38 subfamily","Aurora kinase (Aur) family","ERK subfamily","Syk family","Type I RTKs:
 ErbB (epidermal growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family"}

> <pathway_reactome>
{Hemostasis,"Cell Cycle","Immune System",Metabolism,"Cellular responses to external stimuli",Disease,"Gene expression (Transcription)","Signal Transduction","Metabolism of proteins","Metabolism of RNA
","DNA Repair","Neuronal System",Autophagy,"Transport of small molecules","Programmed Cell Death","Developmental Biology","Platelet activation","signaling and aggregation",Mitotic,"Cytokine Signaling 
in Immune system","Innate Immune System","Biological oxidations","Cellular responses to stress","Metabolism of lipids","Abacavir transport and metabolism","Diseases of metabolism","RNA Polymerase II T
ranscription","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of nucleotides","Intracellular signaling by second messengers","Signal
ing by GPCR","Amyloid fiber formation","Metabolism of amino acids and derivatives","Metabolism of non-coding RNA","DNA Double-Strand Break Repair","Transmission across Chemical Synapses",Macroautophag
y,"Peptide hormone metabolism","O2/CO2 exchange in erythrocytes",Apoptosis,"Nervous system development","Base Excision Repair","Inositol phosphate metabolism","Signaling by Receptor Tyrosine Kinases",
"Post-translational protein modification","Plasma lipoprotein assembly",remodeling,"and clearance","Reversible hydration of carbon dioxide","Metabolism of carbohydrates","Metabolism of vitamins and co
factors","Platelet Aggregation (Plug Formation)","M Phase","Signaling by Interleukins","Neutrophil degranulation","Phase I - Functionalization of compounds","Cellular response to hypoxia","Biosynthesi
s of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Abacavir transmembrane transport","Diseases of carbohydrate metabolism","Generic Transcription Pathway","Leishma
nia infection","FLT3 signaling in disease","Toll-like Receptor Cascades","ROS and RNS production in phagocytes","Nucleobase catabolism","Complement cascade","SARS-CoV Infections","Interferon Signaling
","PIP3 activates AKT signaling","GPCR downstream signalling","Influenza Infection","Branched-chain amino acid catabolism","snRNP Assembly","Nonhomologous End-Joining (NHEJ)","Neurotransmitter recepto
rs and postsynaptic signal transmission","Selective autophagy","Incretin synthesis",secretion,"and inactivation","Metabolism of steroids","GPCR ligand binding","Fatty acid metabolism","Erythrocytes ta
ke up carbon dioxide and release oxygen","Diseases of glycosylation","Caspase activation via extrinsic apoptotic signalling pathway","EGR2 and SOX10-mediated initiation of Schwann cell myelination","R
esolution of Abasic Sites (AP sites)","Synthesis of IPs in the nucleus","Phospholipid metabolism","Signaling by Insulin receptor",SUMOylation,"Plasma lipoprotein clearance","Synthesis of IP2",IP,"and 
Ins in the cytosol","Glucose metabolism","HIV Infection","Metabolism of fat-soluble vitamins","Regulation of mitotic cell cycle","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Cyto
chrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","G1/S Transit
ion",Mucopolysaccharidoses,"Transcriptional Regulation by TP53","Leishmania parasite growth and survival","Signaling by FLT3 ITD and TKD mutants","Toll Like Receptor 5 (TLR5) Cascade","Events associat
ed with phagocytolytic activity of PMN cells","Amine Oxidase reactions","Purine catabolism","Regulation of Complement cascade","SARS-CoV-1 Infection","Interferon alpha/beta signaling","PTEN Regulation
","G alpha (q) signalling events","G alpha (i) signalling events","Cell recruitment (pro-inflammatory response)","Ethanol oxidation","Negative regulation of the PI3K/AKT network","Virus Assembly and R
elease","Activation of NMDA receptors and postsynaptic events","Influenza Viral RNA Transcription and Replication",Aggrephagy,Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","G1 Phase"
,"Metabolism of steroid hormones","Class A/1 (Rhodopsin-like receptors)","Fatty acyl-CoA biosynthesis","Diseases associated with O-glycosylation of proteins","Caspase activation via Dependence Recepto
rs in the absence of ligand","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycerophospholipid biosynthesis","Insulin receptor signalling cascade","SUMO E3 ligases SU
MOylate target proteins","LDL clearance","Transcriptional regulation by RUNX1","Interleukin-12 family signaling","Transcriptional regulation by RUNX3","SARS-CoV-2 Infection",Glycolysis,"Host Interacti
ons of HIV factors","Transcriptional regulation by RUNX2","Retinoid metabolism and transport","APC/C-mediated degradation of cell cycle proteins","Arachidonic acid metabolism","Transcriptional Regulat
ion by MECP2","Mitotic Anaphase","Interleukin-1 signaling",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Activation of the pre-replicative 
complex","MPS VII - Sly syndrome","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","STAT5 activation downstream of FLT3 ITD mutants","MyD88 cascade in
itiated on plasma membrane","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Endogenous sterols","SARS-CoV-1 Genome Replication and Transcription","Regulation of PTEN stabil
ity and activity","Gastrin-CREB signalling pathway via PKC and MAPK","Visual phototransduction","Purinergic signaling in leishmaniasis infection",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Asse
mbly of Viral Components at the Budding Site","Post NMDA receptor activation events","vRNA Synthesis","Cyclin D associated events in G1","Pregnenolone biosynthesis","Nucleotide-like (purinergic) recep
tors","Synthesis of very long-chain fatty acyl-CoAs","Defective C1GALT1C1 causes Tn polyagglutination syndrome (TNPS)","PCNA-Dependent Long Patch Base Excision Repair","Synthesis of PC","IRS-mediated 
signalling","SUMOylation of intracellular receptors","RUNX1 regulates estrogen receptor mediated transcription","Interleukin-12 signaling","RUNX3 Regulates Immune Response and Cell Migration","SARS-Co
V-2 Genome Replication and Transcription","The role of Nef in HIV-1 replication and disease pathogenesis","RUNX2 regulates bone development","Activation of APC/C and APC/C:Cdc20 mediated degradation o
f mitotic proteins","Synthesis of Leukotrienes (LT) and Eoxins (EX)","MECP2 regulates transcription factors","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","CYP2E1 rea
ctions","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Regulation of TP53 Activity through Phosphorylation","FCGR3A-mediated IL10 synthesis","MAP kinase
 activation","ADORA2B mediated anti-inflammatory cytokines production","Replication of the SARS-CoV-1 genome","EGFR Transactivation by Gastrin","The canonical retinoid cycle in rods (twilight vision)"
,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Activation of AMPK dow
nstream of NMDARs","Adenosine P1 receptors","Separation of Sister Chromatids","PI3K Cascade","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Gene and protein expression by JAK
-STAT signaling after Interleukin-12 stimulation","Replication of the SARS-CoV-2 genome","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","RUNX2 regulat
es osteoblast differentiation","APC/C:Cdc20 mediated degradation of mitotic proteins","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Medi
ated CD4 Down-regulation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Activation of the AP-1 family of transcription factors","ERK/MAPK t
argets","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{AKR1B1,AR,CDK6,CFTR,CYP19A1,CYP1B1,HSD17B1}

> <broad_moa>
{"casein kinase inhibitor","cell proliferation inhibitor"}

> <synonyms>
{520-36-5,520365,"5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one","5,7Dihydroxy2(4hydroxyphenyl)4Hchromen4one",Chamomile,Versulin,"4',5,7-Trihydroxyflavone","4',5,7Trihydroxyflavone",Apigenol,Spig
enin,Apigenine,"C.I. Natural Yellow 1","Pelargidenon 1449","5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone","5,7Dihydroxy2(4hydroxyphenyl)4benzopyrone",5,7,4',T2175,EI-345,200846,Apigenin,APIGENIN}

> <pdid>
PD002200

> <targets>
{CK-II}

> <classes>
{antispasmodic,antineoplastic,"topoisomerase I inhibitor"}

> <pubchem_cids>
{5280443}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 28 27  0  0  0  0            999 V2000
   11.5113   -4.1283    0.0000 H   0  3
    9.0113   -4.1283    0.0000 Cl  0  5
   -0.0237   -4.5183    0.0000 C   0  0
    1.2747   -3.7673    0.0000 C   0  0
    1.2744   -2.2664    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.6015   -3.0012    0.0000 C   0  0
    1.7362   -3.5025    0.0000 O   0  0
    3.9021   -3.7502    0.0000 O   0  0
    3.9048   -5.2510    0.0000 C   0  0
    5.2054   -5.9999    0.0000 C   0  0
    5.2080   -7.5007    0.0000 N   0  0
    6.5087   -8.2497    0.0000 C   0  0
    6.5113   -9.7497    0.0000 C   0  0
    3.9109   -8.2557    0.0000 C   0  0
    3.9153   -9.7557    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7507    0.0000 C   0  0
    5.1977   -1.5013    0.0000 C   0  0
    6.4971   -0.7520    0.0000 C   0  0
    6.4979    0.7480    0.0000 C   0  0
    5.1992    1.4987    0.0000 C   0  0
    3.8998    0.7493    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15224

> <plate>
PLATE 001

> <well>
E8

> <supplier_cmpd_name>
Proadifen hydrochloride

> <ctcr_id>
4563

> <supplier_cmpd_id>
T1597

> <smiles>
[H+].[Cl-].CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c2ccccc2

> <pd_targets>
{SIGMAR1,LMNA,NFKB1,CYP2C19,CYP1A2,CYP1A1,CYP2D6,CYP3A4,TSHR,AOX1,NR1I2,CYP2C9,SCN1A,SCN2A,SCN3A,CHRM1,CYP2B1,HSD17B10,KDM4E,KMT2A,MEN1,BLM,NPSR1,PMP22,MTOR}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein","Other cytosolic protein",Enzyme,"Transcription factor","Ion channel","Epigenetic regulator","Unclassified protein","Cytochrome P450","Family A G protein-c
oupled receptor",Oxidoreductase,"Nuclear receptor","Voltage-gated ion channel",Eraser,Reader,Kinase,"Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Peptide receptor (
family A GPCR)","Nuclear hormone receptor subfamily 1","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Lysine demethylase",Bromodomain,"Protein Kinase","Cytochrome P450 famil
y 2C","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group I","Monoamine receptor","Cytochrome P450 f
amily 2B","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 3A4",
"Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 2B1","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical pro
tein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Sigma receptors","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","CYP2 fami
ly: drug metabolising subset","CYP1 family","CYP3 family","Glycoprotein hormone receptors","1I. Vitamin D receptor-like receptors","Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylase
s","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Immune System",Metabolism,"Metabolism of proteins","Signal Transduction","DNA Repair","Developmental Biology","Gene expression (Transcription)","Infectious disease",Mitotic,"Cyt
okine Signaling in Immune system","Biological oxidations","Metabolism of lipids","Metabolism of vitamins and cofactors","Post-translational protein modification","Signaling by GPCR","Metabolism of ami
no acids and derivatives","DNA Double-Strand Break Repair","Nervous system development","RNA Polymerase II Transcription","SARS-CoV Infections","M Phase","Signaling by Interleukins","Phase I - Functio
nalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Metabolism of water-soluble vitamins and cofactors",SUMOylation,"GPCR ligand binding","Bran
ched-chain amino acid catabolism","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Pathway","Potential therapeutics for SARS","Mitotic
 Metaphase and Anaphase","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Vitamins B6 activ
ation to pyridoxal phosphate","SUMO E3 ligases SUMOylate target proteins","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcri
ptional Regulation by TP53","Mitotic Anaphase","Interleukin-1 signaling",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of int
racellular receptors","Amine ligand-binding receptors","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 ac
tivation","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Muscarini
c acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologo
us DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{NOS1}

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

> <synonyms>
{"Proadifen hydrochloride",62-68-0,62680,"Proadifen HCl","Proadifen (hydrochloride)",Propyladiphenin,"SKF-525A hydrochloride","SKF525A hydrochloride","SK&F 525-A","SK&F 525A","SKF 525A","RP 5171","Pro
adifen hydrochloride (USAN)",UNII-30624AA6X2,UNII30624AA6X2,"U 5446",2-Diethylaminoeth,2Diethylaminoeth,T1597,1502084,Prestw-778,"PROADIFEN HYDROCHLORIDE"}

> <pdid>
PD013312

> <targets>
{}

> <classes>
{"cytochrome P450 inhibitor","Ca antagonist"}

> <pubchem_cids>
{44371617,65341,74764380}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 21 24  0  0  0  0            999 V2000
    3.9907   -6.0749    0.0000 F   0  0
    3.2029   -4.7985    0.0000 C   0  0
    3.9144   -3.4780    0.0000 C   0  0
    3.1265   -2.2016    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.9157   -3.5662    0.0000 C   0  0
    1.7035   -4.8426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 S   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6321   -2.2464    0.0000 C   0  0
   -3.1265   -2.2016    0.0000 C   0  0
   -3.9143   -3.4780    0.0000 C   0  0
   -3.2028   -4.7985    0.0000 N   0  0
   -1.7035   -4.8426    0.0000 C   0  0
   -0.9156   -3.5662    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15  8  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15225

> <plate>
PLATE 001

> <well>
E9

> <supplier_cmpd_name>
SKF-86002

> <ctcr_id>
444

> <supplier_cmpd_id>
T2367

> <smiles>
Fc1ccc(cc1)c2nc3SCCn3c2c4ccncc4

> <pd_targets>
{MAPK11,MAPK12,MAPK13,MAPK14,CYP3A4,KDM4E,PTGS1,ALOX15,HPGD,LEF,HSD17B10,ALOX5}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily","Epigenetic regulator","Cytochrome P450",Eraser,Oxidoreductase,Proteas
e,"Cytochrome P450 family 3","Lysine demethylase","Metallo protease","Cytochrome P450 family 3A","Jumonji domain-containing","Metallo protease MAE clan","Cytochrome P450 3A4","Metallo protease M34 fam
ily"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","Kinases (EC 2.7.x.x)","CYP3 family","1.14.11.- Histone demethylases",Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CL
K families",Lipoxygenases,"Prostaglandin synthases","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,"Metabolism of lipids","Innate Immune System","Infectious disease","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (
SPMs)","Fatty acid metabolism","Toll-like Receptor Cascades","Uptake and actions of bacterial toxins","Branched-chain amino acid catabolism","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabo
lism","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX
)","MyD88 cascade initiated on plasma membrane","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Biosynthesis of maresin-like SPMs","MAP kinase activation","Biosynthesis of DPAn-3-d
erived protectins and resolvins","Biosynthesis of DPAn-3-derived 13-series resolvins","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{ALOX5,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{KF8600,skf-86002,skf86002,72873-74-6,72873746,"Skf 86002","SK&F 86002",SKF86002,"6-(4-Fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)imidazo(2,1-b)thiazole","6(4Fluorophenyl)2,3dihydro5(4pyridinyl)imidazo(
2,1b)thiazole","6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo(2,1-b)thiazole","6(4fluorophenyl)5(pyridin4yl)2,3dihydroimidazo(2,1b)thiazole",UNII-9R6QDF1UO7,UNII9R6QDF1UO7,9R6QDF1UO7,CHEMBL31
3417,4-(6-(,4(6(,T2367,"EMD 567305",SKF-86002,567305}

> <pdid>
PD003923

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5228}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 47 53  0  0  0  0            999 V2000
    6.4396   -9.0101    0.0000 C   0  0
    4.9576   -8.7783    0.0000 C   0  0
    4.4162   -7.3785    0.0000 O   0  0
    2.9334   -7.1466    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 N   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    2.5242    2.0130    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2286    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.4011   -2.9095    0.0000 C   0  0
   -2.8823   -3.0806    0.0000 C   0  0
   -3.1625   -4.5542    0.0000 C   0  0
   -1.8476   -5.2761    0.0000 C   0  0
   -0.7547   -4.2486    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 N   0  0
    0.9077   -5.5197    0.0000 C   0  0
   -0.0316   -6.6892    0.0000 C   0  0
    0.5116   -8.0874    0.0000 C   0  0
    1.9941   -8.3161    0.0000 C   0  0
   -0.4258   -9.2595    0.0000 C   0  0
   -1.9086   -9.0334    0.0000 O   0  0
    0.1197  -10.6577    0.0000 N   0  0
   -0.8155  -11.8305    0.0000 C   0  0
   -0.2675  -13.2268    0.0000 C   0  0
    1.2158  -13.4504    0.0000 C   0  0
    2.1510  -12.2776    0.0000 C   0  0
    1.6030  -10.8813    0.0000 C   0  0
    1.7640  -14.8474    0.0000 N   0  0
    0.8307  -16.0217    0.0000 C   0  0
    1.3809  -17.4172    0.0000 C   0  0
    2.8645  -17.6384    0.0000 N   0  0
    3.4148  -19.0338    0.0000 C   0  0
    3.7979  -16.4641    0.0000 C   0  0
    3.2477  -15.0687    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 21 27  1  0
 27 10  1  0
 27 28  2  0
 28  7  1  0
  5 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  4  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 41  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15226

> <plate>
PLATE 001

> <well>
E10

> <supplier_cmpd_name>
XMD17-109

> <ctcr_id>
11406

> <supplier_cmpd_id>
T1842

> <smiles>
CCOc1c(Nc2ncc3n(C)c(=O)c4ccccc4n(C4CCCC4)c3n2)ccc(c1)C(=O)N1CCC(CC1)N1CCN(C)CC1

> <pd_targets>
{MAPK7}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK5"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{MAPK7}

> <broad_moa>
{"MAP kinase inhibitor"}

> <synonyms>
{MD1710,XMD17-109,XMD17109,1435488-37-1,1435488371,CHEMBL2381340,GTPL9406,SCHEMBL16065687,AOB87761,BCP09844,EX-A2184,EXA2184,BDBM50434070,s7334,ZINC96270216,AKOS025147359,ACN-043338,ACN043338,CCG-2703
11,CCG270311,CS-1436,CS1436,SB19431,"compound 26 (PMID: 24239623)",NCGC00378965-03,NCGC0037896503,BS-15121,BS15121,HY-1566,HY1566,T1842}

> <pdid>
PD012642

> <targets>
{"MAPK Family",ERK5}

> <classes>
{MAPK}

> <pubchem_cids>
{71604307}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 25 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -4.7489    7.2530    0.0000 C   0  0
   -6.2483    7.2947    0.0000 N   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.3205    4.6976    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 C   0  0
  -10.8690    1.0150    0.0000 F   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
 17 18  1  0
 18  8  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15227

> <plate>
PLATE 001

> <well>
E11

> <supplier_cmpd_name>
SB202190

> <ctcr_id>
90

> <supplier_cmpd_id>
T2301

> <smiles>
Oc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4

> <pd_targets>
{EGFR,MAPK11,MAPK14,ALDH1A1,HPGD,CYP2C9,CSNK1A1,MAPK10,RIPK2,TNIK,LEF,AMPC,BRD4,BRDT,TUBA1A,PRKACA,MAPK8,BRAF,CIT,CSNK1E,MAPK12,RPS6KA1,MAPK1,ACVR1B,GSK3B,MAPK9,RAF1,GAK,PRKACB,MAP2K2,ACVR2B,COQ8B,TSH
R,ROS1,HSD17B10,KDM4E,FRK,STK36,PTK6,MAPT,BLM,TTK,CYP2C19,THPO,CDC42BPG,EPHA7,RPS6KA6,STK32B,HTR2A,ERBB4,CSNK1A1L,NTRK3,CYP2D6,CYP3A4,LATS2,IGF1R,DDR1,DDR2,SLK,NLK,CSNK1D,NTRK2,GMNN,CYP1A2,TTBK1,LMNA,
NFKB1,EPHA6,MAPK13,CDC42BPB,TTBK2,ALOX5,CLK4,PRKD3,NFO,PMP22,ALOX15,MAP4K4,GCGR,TYR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Structural protein","Membrane receptor","Other cytosolic protein","Unclassified protein","Other nuclear protein",Kinase,Oxidoreductase,"Cytochrome P450",Protease,Hydrol
ase,Reader,"Family A G protein-coupled receptor",Eraser,"Family B G protein-coupled receptor","Protein Kinase","Cytochrome P450 family 2","Metallo protease",Bromodomain,"Peptide receptor (family A GPC
R)","Lysine demethylase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Peptide receptor (family B GPCR)","TK protein kinase group","CMGC protein kina
se group","Cytochrome P450 family 2C","CK1 protein kinase group","TKL protein kinase group","STE protein kinase group","Metallo protease MAE clan","AGC protein kinase group","Other protein kinase grou
p","Atypical protein kinase group","Glycohormone receptor","Jumonji domain-containing","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 1A","CAMK pr
otein kinase group","Glucagon-like receptor","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","Cytochrome P450 2C9","CK1 protein kinase CK1 family","TKL protein kinase RIPK fami
ly","STE protein kinase STE20 family","Metallo protease M34 family","AGC protein kinase PKA family","TKL protein kinase RAF family","AGC protein kinase DMPK family","AGC protein kinase RSK family","TK
L protein kinase STKR family","CMGC protein kinase GSK family","Other protein kinase NAK family","STE protein kinase STE7 family","Atypical protein kinase ABC1 family","Tyrosine protein kinase Sev fam
ily","Tyrosine protein kinase Src family","Other protein kinase ULK family","Other protein kinase TTK family","Cytochrome P450 2C19","Tyrosine protein kinase Eph family","AGC protein kinase YANK famil
y","Serotonin receptor","Tyrosine protein kinase Trk family","Cytochrome P450 2D6","Cytochrome P450 3A4","AGC protein kinase NDR family","Tyrosine protein kinase InsR family","Tyrosine protein kinase 
DDR family","Cytochrome P450 1A1","CMGC protein kinase CLK family","CAMK protein kinase PKD family","Glucagon receptor","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily","STE pro
tein kinase MSN subfamily","AGC protein kinase CRIK subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase ERK1","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase STKR Type 2 
subfamily","Atypical protein kinase ABC1-A subfamily","AGC protein kinase GEK subfamily","CK1 protein kinase CK1-a","STE protein kinase SLK subfamily","CMGC protein kinase nmo subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","Bromodomain-containing proteins",Tubulins
,"G protein-coupled receptors","1.-.-.- Oxidoreductases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","CYP2 family: drug metabolising subset","CK1: Case
in kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","AGC: Containing PKA",PKG,"PKC fam
ilies",Atypical,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases","5-Hydroxytryptamine receptors","CYP3 family","CYP1 family",Lipoxygenases,"CAMK: Calcium/calmodulin-dependent protein 
kinases","Glucagon receptor family","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Casein kinase 1 (CK1) family","TKL: Tyrosine kinase-like","STE20 family","Bromodomain kinas
e (BRDK) family","Protein kinase A (PKA) family","DMPK family","RSK family","Glycogen synthase kinase (GSK) family","Other protein kinases","STE7 family","ABC1 family","YANK family","NDR family","Tau 
tubulin kinase (TTBK) family","CLK family","Protein kinase D (PKD) family","Receptor tyrosine kinases (RTKs)","p38 subfamily","JNK subfamily","Receptor interacting protein kinase (RIPK) family","MSN s
ubfamily","RAF family","Other DMPK family kinases","RSK subfamily","ERK subfamily","Receptor serine/threonine kinase (RSTK) family","GSK subfamily","Numb-associated kinase (NAK) family","ABC1-B subfam
ily","Non-receptor tyrosine kinases (nRTKs)","Unc-51-like kinase (ULK) family","TTK family","GEK subfamily","SLK subfamily","nmo subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family
","Type I receptor serine/threonine kinases","Type II receptor serine/threonine kinases","Type XVII RTKs: ROS receptors","Src family","Type XIII RTKs: Ephrin receptor family","Type VII RTKs: Neurotrop
hin receptor/Trk family","Type II RTKs: Insulin receptor family","Type XVI RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Cellular responses to external stimuli","Cell Cycle","Developmental Biology","Vesicle-mediated transport","Neuronal System","DNA Repair",Hemo
stasis,"Extracellular matrix organization","Organelle biogenesis and maintenance","Signaling by GPCR","Innate Immune System","Biological oxidations","Metabolism of lipids","Diseases of signal transduc
tion by growth factor receptors and second messengers","Cellular responses to stress","Infectious disease",Mitotic,"Signaling by Receptor Tyrosine Kinases","Signaling by Rho GTPases","Signaling by NOD
AL","MAPK family signaling cascades","Membrane Trafficking","Intracellular signaling by second messengers","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","DNA Doub
le-Strand Break Repair","Platelet activation","signaling and aggregation","Nervous system development","Signaling by Hippo","Non-integrin membrane-ECM interactions","Signaling by WNT","Cytokine Signal
ing in Immune system","Cilium Assembly","GPCR downstream signalling","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)
","Signaling by WNT in cancer","Cellular Senescence","Uptake and actions of bacterial toxins","SARS-CoV Infections","Mitotic G2-G2/M phases","Signaling by NTRKs","RHO GTPase Effectors","Regulation of 
signaling by NODAL","MAPK1/MAPK3 signaling","trans-Golgi Network Vesicle Budding","DAG and IP3 signaling","Leishmania infection","Branched-chain amino acid catabolism","PIP3 activates AKT signaling","
Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","Platelet Aggregation (Plug Formation)","Axon guidance","GPCR ligand 
binding","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Beta-catenin independent WNT signaling","M Phase","Signaling by Interleukins","Anchoring of the basal body to the plasma m
embrane","Sphingolipid metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Melanin biosynthesis","G alpha (q) signalling events","Toll Like Receptor 5 (TLR5) Cascade","Ethano
l oxidation","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Signaling by AMER1 mutants","Oxidative Stress Induced Senescence","Uptake and function of anthrax toxins
","Potential therapeutics for SARS","G2/M Transition","Signaling by NTRK1 (TRKA)","RHO GTPases activate CIT","SARS-CoV-1 Infection","RAF/MAP kinase cascade","Golgi Associated Vesicle Biogenesis","CaM 
pathway","Leishmania parasite growth and survival","PTEN Regulation","G1 Phase","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Single Strand Anne
aling (SSA)","EPH-Ephrin signaling","Class A/1 (Rhodopsin-like receptors)","Signaling by NTRK3 (TRKC)","IGF1R signaling cascade","Ca2+ pathway","G1/S Transition","Mitotic Metaphase and Anaphase","Inte
rleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Sphingolipid de novo biosynthesis","Gastrin-CREB signalling pathway via PKC and MAPK","MyD88 cascade initiated on plasma membrane","Bios
ynthesis of D-series resolvins",Xenobiotics,"Truncations of AMER1 destabilize the destruction complex","Centrosome maturation","Signalling to ERKs","SARS-CoV-1 Genome Replication and Transcription","N
egative regulation of MAPK pathway","Calmodulin induced events","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of PTEN stability and activity","Cyclin D associated ev
ents in G1","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","EPHA-mediated growth cone collapse","Amine ligand-binding receptors","Activated NTRK3 signals through P
I3K","Biosynthesis of maresins","IRS-related events triggered by IGF1R","Activation of TRKA receptors","Activation of the pre-replicative complex","Mitotic Anaphase","Interleukin-1 signaling","Biosynt
hesis of DPAn-3 SPMs","EGFR Transactivation by Gastrin","MAP kinase activation","CYP2E1 reactions","Loss of proteins required for interphase microtubule organization from the centrosome","Prolonged ER
K activation events","Signalling to RAS","Replication of the SARS-CoV-1 genome","Negative feedback regulation of MAPK pathway","PKA-mediated phosphorylation of CREB","ADORA2B mediated anti-inflammator
y cytokines production","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Serot
onin receptors","Long-term potentiation","Biosynthesis of maresin-like SPMs","NGF-independant TRKA activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE)
 Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvins","MAPK targets/ Nuclear events m
ediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mitotic centrosomes","ARMS-mediated activation","p38MAPK events","PKA activation","Frs2-mediated activation","Pr
esynaptic phase of homologous DNA pairing and strand exchange","RSK activation","Initiation of Nuclear Envelope (NE) Reformation","Activation of the AP-1 family of transcription factors","CREB phospho
rylation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AKT1,ALOX5,CHEK1,GSK3B,LCK,MAPK1,MAPK11,MAPK12,MAPK14,MAPK8,PRKCA,ROCK1,RPS6KB1,SGK1}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{"SB 202190",152121-30-7,152121307,SB-202190,SB202190,FHPI,"SB202190 (FHPI)",4-(4-Fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)-1H-imidazole,4(4Fluorophenyl)2(4hydroxyphenyl)5(4pyridyl)1Himidazole,U
NII-PVX798P8GI,UNIIPVX798P8GI,4-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)imidazole,4(4fluorophenyl)2(4hydroxyphenyl)5(4pyridyl)imidazole,CHEBI:79090,4-(4-(4-fluorophenyl),4(4(4fluorophenyl),T
2301,"EMD 559388",1264,EI-294,S1077,559388}

> <pdid>
PD002796

> <targets>
{"p38 MAPK"}

> <classes>
{}

> <pubchem_cids>
{5169}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 27 29  0  0  0  0            999 V2000
    9.6933   -4.1283    0.0000 C   0  0
    8.8153   -2.9121    0.0000 C   0  0
    7.3221   -3.0635    0.0000 N   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0583   -0.4784    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.2568    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    5.5263    4.9023    0.0000 O   0  0
    6.9841    5.2554    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  9  1  0
 15 16  2  0
 13 17  1  0
  8 18  1  0
 18 19  1  0
 19  6  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 20  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15228

> <plate>
PLATE 001

> <well>
F2

> <supplier_cmpd_name>
VER-49009

> <ctcr_id>
7944

> <supplier_cmpd_id>
T2268

> <smiles>
CCNC(=O)C1=C(C(=C2C=C(Cl)C(=CC2=O)O)NN1)c3ccc(OC)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VER-49009,S7458}

> <pdid>
PD056102

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{49830986}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 27 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    2.6374    3.3926    0.0000 C   0  0
    3.0562    1.9577    0.0000 C   0  0
    4.5135    1.6026    0.0000 C   0  0
    5.5498    2.6871    0.0000 C   0  0
    5.1286    4.1268    0.0000 C   0  0
    3.6713    4.4819    0.0000 C   0  0
    7.0087    2.3348    0.0000 O   0  0
    8.0433    3.4208    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.2149    3.8587    0.0000 O   0  0
    1.6225    6.5037    0.0000 C   0  0
    3.1148    6.3519    0.0000 O   0  0
    1.0079    7.8729    0.0000 N   0  0
    1.8856    9.0903    0.0000 C   0  0
    1.2714   10.4588    0.0000 C   0  0
    2.5981   -1.5000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21  9  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15229

> <plate>
PLATE 001

> <well>
F3

> <supplier_cmpd_name>
VER-50589

> <ctcr_id>
11710

> <supplier_cmpd_id>
T2258

> <smiles>
c1(cc(c(cc1O)O)c1c(c2ccc(cc2)OC)c(no1)C(=O)NCC)Cl

> <pd_targets>
{HSP90AB1,HSP90AA1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","G2/M Transition","The role of GTSE1 in G2/M progression after G2 checkpoint","Centrosome maturation","Loss of proteins required for interphase microtubu
le organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ER 5058",VER-50589,VER50589,"VER 50589",747413-08-7,747413087,"747413 08 7",CHEMBL252124,C19H17ClN2O5,2uwd,"Isoxazole, 33",SCHEMBL2948052,BDBM20899,HMS3653N05,BCP09372,EX-A2526,EXA2526,"EX A2526",14
24AH,2173AH,s7459,ZINC14974852,AKOS026750396,ZINC135760691,ZINC199414542,CCG-268508,CCG268508,"CCG 268508",DB06964,SB19441,"VER 50589;",T2258}

> <pdid>
PD005736

> <targets>
{HSP90¦Â}

> <classes>
{"Cytoskeletal Signaling",Metabolism}

> <pubchem_cids>
{135446210}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 27 30  0  0  0  0            999 V2000
    2.8702   -8.2985    0.0000 C   0  0
    1.4134   -7.9408    0.0000 C   0  0
    0.3757   -9.0238    0.0000 C   0  0
    0.9937   -6.4998    0.0000 C   0  0
    2.0333   -5.4186    0.0000 C   0  0
    1.6115   -3.9772    0.0000 C   0  0
    0.1606   -3.6178    0.0000 C   0  0
   -0.2555   -2.1767    0.0000 O   0  0
   -0.8791   -4.6991    0.0000 C   0  0
   -0.4625   -6.1401    0.0000 C   0  0
   -1.5022   -7.2213    0.0000 O   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 27 18  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15230

> <plate>
PLATE 001

> <well>
F4

> <supplier_cmpd_name>
Ganetespib

> <ctcr_id>
6335

> <supplier_cmpd_id>
T2309

> <smiles>
CC(C)c1cc(c(O)cc1O)c2nnc(O)n2c3ccc4n(C)ccc4c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ANETESPIB (STA9090",Ganetespib,888216-25-9,888216259,"Ganetespib (STA-9090)","Ganetespib (STA9090)",STA-9090,STA9090,"STA 9090",UNII-2E8412Y946,UNII2E8412Y946,CHEMBL2103879,2E8412Y946,"Ganetespib (U
SAN:INN)",Genetespib,"Ganetespib (USAN)",STA9090/Ganetespib,Tube727,"Ganetespib,STA-9090","Ganetespib,STA9090",T2309,S1159}

> <pdid>

> <targets>
{HSP,HSP (e.g. HSP90),Apoptosis}

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

> <pubchem_cids>
{135564985}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 34 37  0  0  1  0            999 V2000
   -2.4346  -11.6804    0.0000 C   0  0
   -1.4185  -10.5759    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 N   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 O   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  2  0  0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    3.8971    0.7500    0.0000 O   0  0
   -2.1929   -3.7413    0.0000 C   0  0
   -1.9870  -13.1130    0.0000 S   0  0
   -3.0025  -14.2169    0.0000 O   0  0
   -0.5233  -13.4409    0.0000 O   0  0
   -1.5390  -14.5445    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 12 11  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 22 13  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25  9  1  0
 25 12  1  0
 25 26  1  6
 21 27  1  6
 18 28  1  1
 14 29  1  6
  8 30  1  1
  1 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15231

> <plate>
PLATE 001

> <well>
F5

> <supplier_cmpd_name>
Tauroursodeoxycholic Acid

> <ctcr_id>
11140

> <supplier_cmpd_id>
T2532

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

> <pd_targets>
{PLA2G1B,GPBAR1,SLC10A2,ENPP2,NR1H4,ABCC4,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Hydrolase,"Family A G protein-coupled receptor","Electrochemical transporter",Phosphodiesterase,"Small molecule receptor (family A GPCR)","SLC superfamily of so
lute carriers","Lipid-like ligand receptor (family A GPCR)","SLC10 family of sodium-bile acid co-transporters","Steroid-like ligand receptor","Transcription factor","Nuclear receptor","Primary active 
transporter","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group H","ABCC subfamily","ABCB subfamily","Nuclear hormone receptor subfamily 1 group 
H member 4"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Glycerophospholipid turnover","G protein-coupled receptors","SLC superfamily of solute carriers","LPA synthesis","Phospholipase A<sub>2</sub>","Bile acid receptor","SL
C10 family of sodium-bile acid co-transporters","Nuclear hormone receptors","ATP-binding cassette transporter family","1H. Liver X receptor-like receptors","ABCC subfamily","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of vitamins and cofactors","Phospholipid metabolism","Leishmania infection","Metabolism of steroids","Metabolism of water-so
luble vitamins and cofactors","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Vitamin B5 (pantothenate) metabolism","Acyl chain remod
elling of PC","Anti-inflammatory response favouring Leishmania parasite infection","Recycling of bile acids and salts","ADORA2B mediated anti-inflammatory cytokines production",Hemostasis,"Platelet ac
tivation","signaling and aggregation","Response to elevated platelet cytosolic Ca2+","Platelet degranulation","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hy
droxycholesterol","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{}

> <broad_moa>
{"cholesterol inhibitor"}

> <synonyms>
{"Tauroursodeoxycholic acid",14605-22-2,14605222,"14605 22 2",TUDCA,Tauroursodeoxycholate,Ursodeoxycholyltaurine,Taurolite,Taurursodiol,"UR 906",UNII-60EUX8MN5X,UNII60EUX8MN5X,"UNII 60EUX8MN5X","Ursod
eoxy cholic acid",60EUX8MN5X,CHEMBL272427,CHEBI:80774,"Sodium tauroursodeoxycholate",T2532,T2A2481,"Tauroursodeoxycholic Acid","Taurochenodeoxycholic Acid"}

> <pdid>
PD016227

> <targets>
{CYP3A}

> <classes>
{Metabolism}

> <pubchem_cids>
{9848818}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 29 31  0  0  0  0            999 V2000
    3.9051    0.7424    0.0000 N   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1965   -1.5117    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.4642    1.0046    0.0000 N   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 F   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -3.8990   -0.7525    0.0000 C   0  0
   -3.9007    0.2475    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
   -0.0030   -2.9951    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
 13  5  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
  4 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15232

> <plate>
PLATE 001

> <well>
F6

> <supplier_cmpd_name>
VX-702

> <ctcr_id>
2192

> <supplier_cmpd_id>
T2513

> <smiles>
NC(=O)N(c1ccc(C(N)=O)c(n1)c2ccc(F)cc2F)c3c(F)cccc3F

> <pd_targets>
{ACVR2B,PRKD2,MAPK10,ROCK1,MAPK11,MAPK14,MAPK9,PI4KB,PRKD3,NLK}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","AGC protein kinase group","TKL protein kinase STKR family","CAMK protein
 kinase PKD family","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase JNK subfamily","AGC protein kinase ROCK subfamily
","CMGC protein kinase p38 subfamily","CMGC protein kinase nmo subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing
 PKA",PKG,"PKC families","Lipid modifying kinases","TKL: Tyrosine kinase-like","Protein kinase D (PKD) family","Mitogen-activated protein kinases (MAP kinases)","DMPK family","1-phosphatidylinositol 4
-kinase family","Receptor serine/threonine kinase (RSTK) family","JNK subfamily","Rho kinase","p38 subfamily","nmo subfamily","Type II receptor serine/threonine kinases"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Immune System","Signal Transduction","Signaling by NODAL","Metabolism of lipids","Innate Immune System","Nervous system development","Signaling by WNT","Regulation
 of signaling by NODAL","Sphingolipid metabolism","Toll-like Receptor Cascades","Axon guidance","Phospholipid metabolism","Beta-catenin independent WNT signaling","Sphingolipid de novo biosynthesis","
Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","PI Metabolism","Ca2+ pathway","MyD88 cascade initiated on plasma membrane","Sema4D in semaphorin signaling","Synthesis of PIPs at the Go
lgi membrane","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription fa
ctors"}

> <broad_targets>
{IL1B,IL6,MAPK11,MAPK12,MAPK14,TNF}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{X70,VX-702,VX702,745833-23-2,745833232,479543-46-9,479543469,"VX 702","2-(2,4-difluorophenyl)-6-(1-(2,6-difluorophenyl)ureido)nicotinamide","2(2,4difluorophenyl)6(1(2,6difluorophenyl)ureido)nicotinam
ide",UNII-527E7SK68P,UNII527E7SK68P,CHEMBL1090090,527E7SK68P,"745833-23-2 (or 479543-46-9)","745833232 (or 479543469)",C19H12F4N4O2,2-(2,2(2,4-Difluorophenyl)-6-(1-(2,4Difluorophenyl)6(1(2,6-difluorop
heny,6difluoropheny,T2513,S6005}

> <pdid>
PD010657

> <targets>
{"p38 MAPK","P38 MAPK",Autophagy}

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

> <pubchem_cids>
{10341154}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 N   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0103    7.5017    0.0000 C   0  0
    1.2863    8.2560    0.0000 O   0  0
   -1.3123    8.2482    0.0000 N   0  0
   -1.3178    9.7490    0.0000 C   0  0
   -2.6198   10.4955    0.0000 C   0  0
   -2.6252   11.9955    0.0000 C   0  0
   -3.9214   11.2409    0.0000 C   0  0
   -3.9163    9.7412    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.5642   -5.0103    0.0000 C   0  0
   -5.3141   -3.7112    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  4 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 25  1  0
  3 28  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15233

> <plate>
PLATE 001

> <well>
F7

> <supplier_cmpd_name>
Losmapimod

> <ctcr_id>
11418

> <supplier_cmpd_id>
T2277

> <smiles>
Fc1c(c(c2ncc(cc2)C(=O)NCC(C)(C)C)cc(c1)C(=O)NC1CC1)C

> <pd_targets>
{MAPK14,CYP2C9,MAPK11,MAPK13,MAPK12}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","CMGC protein kinase group","Cytochrome P450 family 2C","CMGC protein kinase MAPK family","Cytochrome P450 2C9","CMGC prote
in kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Cytochrome P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP2 family: drug metabolising subset","Mitogen-activated protein kinases (MAP kinases)","p38 subfami
ly"}

> <pathway_reactome>
{"Immune System",Metabolism,"Signal Transduction","Innate Immune System","Biological oxidations","Signaling by Receptor Tyrosine Kinases","Toll-like Receptor Cascades","Phase I - Functionalization of 
compounds","Signaling by NTRKs","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Signaling by NTRK1 (TRKA)","MyD88 cascade initiated on plasma membrane",Xenobiotic
s,"Signalling to ERKs","MAP kinase activation","CYP2E1 reactions","Signalling to RAS","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","Activation of the AP-1 family of transcri
ption factors"}

> <broad_targets>
{MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{Losmapimod,585543-15-3,585543153,GSK-AHAB,GSKAHAB,GW856553,GW856553X,"Losmapimod (GW856553X)",GW-856553,UNII-F2DQF16BXE,UNIIF2DQF16BXE,F2DQF16BXE,GSK-AHAB;GW856553X;SB856553,GSKAHAB;GW856553X;SB85655
3,"Losmapimod (USAN:INN)","GW 856553X","SB 856553","Losmapimod (USAN/INN)",GTPL7835,SCHEMBL107040,T2277}

> <pdid>
PD010391

> <targets>
{"p38 MAPK",p38¦Á,p38¦Â,Autophagy}

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

> <pubchem_cids>
{11552706}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 27 30  0  0  0  0            999 V2000
    5.1065    0.0000    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.1271    4.3729    0.0000 C   0  0
    6.5954    4.6799    0.0000 C   0  0
    7.5954    3.5619    0.0000 C   0  0
    9.0651    3.8662    0.0000 O   0  0
   10.0635    2.7467    0.0000 C   0  0
    7.1272    2.1369    0.0000 C   0  0
    5.6590    1.8298    0.0000 C   0  0
    2.1880    3.7544    0.0000 C   0  0
    2.6517    5.1810    0.0000 C   0  0
    1.6482    6.2959    0.0000 C   0  0
    0.1809    5.9844    0.0000 C   0  0
   -0.8254    7.0978    0.0000 O   0  0
   -2.2922    6.7841    0.0000 C   0  0
   -0.2829    4.5579    0.0000 C   0  0
    0.7206    3.4429    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15  8  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 16  1  0
  5 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27  4  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15234

> <plate>
PLATE 001

> <well>
F8

> <supplier_cmpd_name>
TAS-301

> <ctcr_id>
11887

> <supplier_cmpd_id>
T2441

> <smiles>
O=C1Nc2c(C1=C(c1ccc(OC)cc1)c1ccc(OC)cc1)cccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AS30,TAS-301,TAS301,193620-69-8,193620698,"Tas 301",3-(BIS(4-METHOXYPHENYL)METHYLIDENE)-1H-INDOL-2-ONE,3(BIS(4METHOXYPHENYL)METHYLIDENE)1HINDOL2ONE,"3-(Bis(4-methoxyphenyl)methylene)-1,3-dihydro-2H-i
ndol-2-one","3(Bis(4methoxyphenyl)methylene)1,3dihydro2Hindol2one",MFCD05865245,3-bis(4-Methoxyphenyl)methylene-2-indolinone,3bis(4Methoxyphenyl)methylene2indolinone,3-Bis-(4-methoxphenyl)methylene-2-
indo,3Bis(4methoxphenyl)methylene2indo,T2441}

> <pdid>
PD012276

> <targets>
{PKC}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{9885087}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 22 24  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    6.4995    3.7443    0.0000 O   0  0
    5.1969    1.4963    0.0000 C   0  0
    6.4947    0.7443    0.0000 O   0  0
    3.8967    0.7484    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
  3 15  1  6
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15235

> <plate>
PLATE 001

> <well>
F9

> <supplier_cmpd_name>
Taxifolin

> <ctcr_id>
2491

> <supplier_cmpd_id>
T1738

> <smiles>
O[C@@H]1[C@H](Oc2cc(O)c(O)cc2C1=O)c3ccc(O)c(O)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Quercetin, dihydro-","Quercetin, dihydro",MLS002607971,CHEMBL1969772,ZINC1668761,"2-(3,6,7-trihydroxy-chroman-4-one","2(3,6,7trihydroxychroman4one",NSC36398,"NSC 36398",TAXIFOLIN}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{54603556}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 36 39  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 Cl  0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 N   0  0
   -5.1903   -1.4821    0.0000 C   0  0
   -3.8861   -0.7410    0.0000 C   0  0
   -3.8758    0.7590    0.0000 C   0  0
   -5.1696    1.5179    0.0000 C   0  0
   -6.4738    0.7769    0.0000 C   0  0
   -6.4841   -0.7230    0.0000 C   0  0
   -7.7891   -1.4644    0.0000 P   0  0
   -9.0833   -0.7062    0.0000 O   0  0
   -7.7990   -2.9644    0.0000 C   0  0
   -9.0929   -2.2060    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0103    7.5017    0.0000 N   0  0
   -1.3116    8.2478    0.0000 C   0  0
    1.2863    8.2560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 15 27  2  0
 27 10  1  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15236

> <plate>
PLATE 001

> <well>
F10

> <supplier_cmpd_name>
AP26113

> <ctcr_id>
6572

> <supplier_cmpd_id>
T3059

> <smiles>
COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3P(=O)(C)C)n2)N4CCC(CC4)N(C)C

> <pd_targets>
{ALK,EGFR,ROS1,INSR,IGF1R,AURKA,EML4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TK protein kinase group","Other protein kinase group","TKL protein kinase STKR family","Tyrosine protein kinase EGFR family","Tyrosine prote
in kinase Sev family","Tyrosine protein kinase InsR family","Other protein kinase AUR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","Type XIX RTKs: Leukocyte tyrosine kin
ase (LTK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XVII RTKs: ROS receptors","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by GPCR","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","
GPCR downstream signalling","PIP3 activates AKT signaling","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Generic Transcription Pathway","G alpha (q) signalling events","Negative
 regulation of the PI3K/AKT network","IGF1R signaling cascade","Transcriptional Regulation by TP53","Gastrin-CREB signalling pathway via PKC and MAPK",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling",
"IRS-related events triggered by IGF1R","Regulation of TP53 Activity","EGFR Transactivation by Gastrin","Regulation of TP53 Activity through Phosphorylation"}

> <broad_targets>
{ALK,EGFR}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{AP26113,1197958-12-5,1197958125,ALK-IN-1,ALKIN1,Brigatinib-analog,Brigatinibanalog,UNII-3DGD69C6PV,UNII3DGD69C6PV,3DGD69C6PV,CHEMBL3397300,"1197958-12-5 (analog)","1197958125 (analog)","Brigatinib an
alog",AP26113-analog,AP26113analog,Tube723,"compound 11q (PMID: 27144831)",Brigatinib(AP26113),C26H34ClN6O2P,GTPL7741,SCHEMBL11916416,T3059,S7000}

> <pdid>
PD010656

> <targets>
{ALK}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{57390074}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 65 71  0  0  1  0            999 V2000
    1.2889   -5.8027    0.0000 C   0  0  1  0  0  0
    2.2806   -4.6772    0.0000 C   0  0  1  0  0  0
    3.7511   -4.9733    0.0000 C   0  0  2  0  0  0
    4.2300   -6.3948    0.0000 C   0  0  1  0  0  0
    3.2383   -7.5202    0.0000 C   0  0  2  0  0  0
    1.7678   -7.2242    0.0000 O   0  0
    3.7204   -8.9416    0.0000 C   0  0
    2.7318  -10.0697    0.0000 O   0  0
    5.7005   -6.6908    0.0000 O   0  0
    4.4122   -4.2230    0.0000 O   0  0
    1.9614   -3.7296    0.0000 O   0  0
   -0.1818   -5.5036    0.0000 O   0  0
   -0.6590   -4.0805    0.0000 C   0  0  1  0  0  0
    0.8112   -4.3783    0.0000 C   0  0
   -2.1306   -3.7857    0.0000 C   0  0
   -3.1224   -4.9120    0.0000 C   0  0
   -4.5940   -4.6171    0.0000 C   0  0
   -5.5859   -5.7435    0.0000 C   0  0
   -7.0566   -5.4488    0.0000 C   0  0
   -5.2661   -6.6910    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0  1  0  0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  1  0  0  0
    1.2990    3.7500    0.0000 C   0  0  1  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    3.8994    3.7478    0.0000 O   0  0
    5.1980    2.9955    0.0000 C   0  0  1  0  0  0
    6.4997    3.7410    0.0000 C   0  0  1  0  0  0
    7.7962    2.9865    0.0000 C   0  0  2  0  0  0
    7.7910    1.4865    0.0000 C   0  0  1  0  0  0
    6.4894    0.7410    0.0000 C   0  0  2  0  0  0
    5.1929    1.4955    0.0000 O   0  0
    6.4873   -0.7598    0.0000 C   0  0
    7.7848   -1.5125    0.0000 O   0  0
    9.0874    0.7320    0.0000 O   0  0
    9.0978    3.7320    0.0000 O   0  0
    6.5019    5.2418    0.0000 O   0  0
    5.2037    5.9949    0.0000 C   0  0  1  0  0  0
    5.2036    7.4949    0.0000 C   0  0  1  0  0  0
    3.9046    8.2450    0.0000 C   0  0  2  0  0  0
    2.6056    7.4950    0.0000 C   0  0  1  0  0  0
    2.6055    5.9950    0.0000 C   0  0
    3.9045    5.2450    0.0000 O   0  0
    1.3065    8.2450    0.0000 O   0  0
    3.9047    9.7450    0.0000 O   0  0
    6.5027    8.2449    0.0000 O   0  0
    2.1651    0.2500    0.0000 C   0  0
    2.2090   -0.3353    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  7  8  1  0
  4  9  1  6
  3 10  1  1
  2 11  1  6
  1 12  1  1
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 13 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  1  0
 34 25  1  0
 34 35  1  6
 35 36  1  0
 37 36  1  1
 37 21  1  0
 37 24  1  0
 36 38  1  6
 33 39  1  6
 30 40  1  6
 29 41  1  0
 29 42  1  0
 27 43  1  1
 44 43  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 48 50  1  1
 50 51  1  0
 47 52  1  6
 46 53  1  1
 45 54  1  6
 55 54  1  6
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 58 61  1  1
 57 62  1  6
 56 63  1  1
 25 64  1  6
 24 65  1  1
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15237

> <plate>
PLATE 001

> <well>
F11

> <supplier_cmpd_name>
Notoginsenoside R1

> <ctcr_id>
11889

> <supplier_cmpd_id>
T2961

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@](C)(CCC=C(C)C)[C@H]1CC[C@]2([C@@]3(C[C@@H]([C@H]4C([C@H](CC[C@@]4([C@H]3C[C@H]([C@H]12)O)C)O)(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1
[C@@H]([C@H]([C@@H](CO1)O)O)O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Notoginsenoside R1",80418-24-2,80418242,notoginsenoside-R1,notoginsenosideR1,"Sanchinoside R1",UNII-Z62692362Z,UNIIZ62692362Z,CHEBI:77149,MFCD00210535,Z62692362Z,"O-Acetylseudolaric acid C","OAcetyl
seudolaric acid C",CHEMBL507115,C47H80O18,"(20S)-ginsenoside R1","(20S)ginsenoside R1","HSDB 8111",HY-N0615,HYN0615,s3785,AKOS02531147,T2961}

> <pdid>
PD056363

> <targets>
{Others,ERK1,ERK2}

> <classes>
{MAPK}

> <pubchem_cids>
{441934}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15238

> <plate>
PLATE 001

> <well>
G2

> <supplier_cmpd_name>
Daphnetin

> <ctcr_id>
4751

> <supplier_cmpd_id>
T2851

> <smiles>
Oc1ccc2C=CC(=O)Oc2c1O

> <pd_targets>
{SMN1,THRB,ALOX15,THPO,POLB,PYK,KDM4E,MAPT,CYP3A4,CYP1A2,EGFR,PMP22,APEX1,LUXP,ALD,LMNA,HSD17B10,ALDH1A1,HPGD,TDP1,CHRM1,NPSR1}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Unclassified protein","Other cytosolic protein","Other nuclear protein","Membrane receptor",Reader,"Nuclear receptor",Oxidoreductase,Transferase,
Eraser,"Cytochrome P450",Kinase,Hydrolase,"Family A G protein-coupled receptor","Methyl-lysine/arginine binding protein","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 fa
mily 3","Cytochrome P450 family 1","Protein Kinase","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Tudor domain","Nuclear hormone receptor subfamily 1 group A","Jumonji 
domain-containing","Cytochrome P450 family 3A","Cytochrome P450 family 1A","TK protein kinase group","Monoamine receptor","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1
 group A member 2","Cytochrome P450 3A4","Cytochrome P450 1A1","Tyrosine protein kinase EGFR family","Acetylcholine receptor","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Eicosanoid turnover","Chromatin modifying enzymes","Cytochrome P450","Catalytic receptors","G protein-coupled receptors","1A. Thyroid hormone receptors"
,Lipoxygenases,"1.14.11.- Histone demethylases","CYP3 family","CYP1 family","Receptor kinases","Prostaglandin synthases","Acetylcholine receptors (muscarinic)","Neuropeptide S receptor","TK: Tyrosine 
kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Metabolism of RNA","Metabolism of proteins",Metabolism,Hemostasis,"DNA Repair","Neuronal System","Signal Transduction","Developmental Biology","Cell Cycle",Disease,"Metabolism of non-coding RNA","Po
st-translational protein modification","Metabolism of lipids","Platelet activation","signaling and aggregation","Base Excision Repair","Transmission across Chemical Synapses","Biological oxidations","
Signaling by GPCR","Nervous system development",Mitotic,"Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Infectious disease","snRNP Assembly",SUMOylation,"Biosynthesis of 
specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug Formation)","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - 
Functionalization of compounds","GPCR downstream signalling","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Branched-chain amino acid catabolism","Nonhomologous End-Joinin
g (NHEJ)","GPCR ligand binding","Leishmania infection","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacem
ent pathway","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","G alpha (q) signalling events","Mitotic Metaphase
 and Anaphase","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3 SPMs","PCNA-Depende
nt Long Patch Base Excision Repair","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"Gastrin-CREB signalling pathway via PKC and MAPK","Mitotic Anaphase","Biosynthesis of
 D-series resolvins","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK
 downstream of NMDARs","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","EGFR Transactivation by Gastrin","Nuclear Envelope (NE) Reassembly","Musc
arinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"protein kinase inhibitor"}

> <synonyms>
{"7,8-Dihydroxycoumarin","7,8Dihydroxycoumarin",486-35-1,486351,Daphnetol,"7,8-Dihydroxy-2H-chromen-2-one","7,8Dihydroxy2Hchromen2one","7,8-Dihydroxy-2H-1-benzopyran-2-one","7,8Dihydroxy2H1benzopyran2
one","7,8-dihydroxychromen-2-one","7,8dihydroxychromen2one","2H-1-Benzopyran-2-one, 7,8-dihydroxy-","2H1Benzopyran2one, 7,8dihydroxy","7,8-DIHYDROXY-2H-BENZOPYRAN-2-ONE","7,8DIHYDROXY2HBENZOPYRAN2ONE"
,UNII-XC84571RD2,UNIIXC84571RD2,T2851,1504141,Daphnetin,DAPHNETIN}

> <pdid>
PD001265

> <targets>
{EGFR,PKA,PKC,Autophagy,Parasite}

> <classes>
{antimalarial,PK inhibitor,Anti-infection,Autophagy,Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{5280569}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 67 74  0  0  1  0            999 V2000
    3.8973    3.7504    0.0000 C   0  0  2  0  0  0
    2.5983    3.0004    0.0000 C   0  0  2  0  0  0
    1.2993    3.7504    0.0000 C   0  0  1  0  0  0
    1.2992    5.2504    0.0000 C   0  0  1  0  0  0
    2.5983    6.0004    0.0000 C   0  0  1  0  0  0
    3.8973    5.2504    0.0000 C   0  0
    2.5983    7.5004    0.0000 O   0  0
    0.0002    6.0004    0.0000 O   0  0
    1.3357    2.2704    0.0000 C   0  0
    0.0755    1.4568    0.0000 O   0  0
    0.0190    4.5320    0.0000 C   0  0
    2.5983    1.5004    0.0000 C   0  0
    3.8973    0.7504    0.0000 C   0  0
    5.1964    1.5004    0.0000 C   0  0  2  0  0  0
    5.1964    3.0004    0.0000 C   0  0  2  0  0  0
    6.4954    3.7504    0.0000 C   0  0
    7.7945    3.0004    0.0000 C   0  0
    7.7945    1.5004    0.0000 C   0  0
    6.4954    0.7504    0.0000 C   0  0  1  0  0  0
    6.4954   -0.7496    0.0000 C   0  0
    7.7945   -1.4996    0.0000 C   0  0
    9.0935   -0.7496    0.0000 C   0  0  2  0  0  0
    9.0935    0.7504    0.0000 C   0  0  1  0  0  0
   10.3925    1.5005    0.0000 C   0  0  2  0  0  0
   11.6916    0.7505    0.0000 C   0  0  1  0  0  0
   11.6916   -0.7495    0.0000 C   0  0
   10.3926   -1.4995    0.0000 C   0  0
   12.9906    1.5005    0.0000 C   0  0
   10.3925    3.0005    0.0000 C   0  0
    7.7938    0.0009    0.0000 C   0  0
    7.7942    1.5009    0.0000 O   0  0
    6.4935   -0.7487    0.0000 O   0  0
    6.4916   -2.2496    0.0000 C   0  0  1  0  0  0
    7.7882   -3.0039    0.0000 C   0  0  1  0  0  0
    7.7832   -4.5039    0.0000 C   0  0  2  0  0  0
    6.4817   -5.2496    0.0000 C   0  0  1  0  0  0
    5.1852   -4.4954    0.0000 C   0  0  2  0  0  0
    5.1901   -2.9954    0.0000 O   0  0
    3.8845   -5.2442    0.0000 C   0  0
    3.8817   -6.7450    0.0000 O   0  0
    2.5810   -7.4938    0.0000 C   0  0  1  0  0  0
    2.5760   -8.9938    0.0000 C   0  0  1  0  0  0
    1.2745   -9.7395    0.0000 C   0  0  2  0  0  0
   -0.0221   -8.9853    0.0000 C   0  0  1  0  0  0
   -0.0172   -7.4853    0.0000 C   0  0  2  0  0  0
    1.2843   -6.7396    0.0000 O   0  0
   -1.3160   -6.7333    0.0000 C   0  0
   -2.6165   -7.4809    0.0000 O   0  0
   -1.3228   -9.7341    0.0000 O   0  0
   -1.3255  -11.2349    0.0000 C   0  0  1  0  0  0
   -2.6244  -11.9853    0.0000 C   0  0  1  0  0  0
   -2.6242  -13.4853    0.0000 C   0  0  1  0  0  0
   -1.3250  -14.2350    0.0000 C   0  0  2  0  0  0
   -0.0261  -13.4848    0.0000 C   0  0  1  0  0  0
   -0.0264  -11.9848    0.0000 O   0  0
    1.2731  -14.2346    0.0000 C   0  0
   -1.3247  -15.7350    0.0000 O   0  0
   -3.9231  -14.2355    0.0000 O   0  0
   -3.9236  -11.2356    0.0000 O   0  0
    1.2696  -11.2395    0.0000 O   0  0
    3.8725   -9.7481    0.0000 O   0  0
    6.4768   -6.7496    0.0000 O   0  0
    9.0798   -5.2582    0.0000 O   0  0
    9.0897   -2.2583    0.0000 O   0  0
    5.1964    0.0004    0.0000 C   0  0
    6.4954    2.2504    0.0000 C   0  0
    5.1964    4.5004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  4  8  1  6
  3  9  1  0
  9 10  1  0
  3 11  1  1
  2 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  6
 24 29  1  1
 22 30  1  1
 30 31  2  0
 30 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 37 39  1  1
 39 40  1  0
 41 40  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 45 47  1  1
 47 48  1  0
 44 49  1  6
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 54 56  1  1
 53 57  1  6
 52 58  1  1
 51 59  1  1
 43 60  1  1
 42 61  1  6
 36 62  1  6
 35 63  1  1
 34 64  1  6
 19 65  1  6
 14 66  1  1
  1 67  1  1
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15239

> <plate>
PLATE 001

> <well>
G3

> <supplier_cmpd_name>
Asiaticoside

> <ctcr_id>
11720

> <supplier_cmpd_id>
T3025

> <smiles>
[C@]12([C@H]([C@@]([C@@H]([C@@H](C1)O)O)(CO)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@H]([C@@H](CC1)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@
@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O)O)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

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

> <synonyms>
{T3025,Asiaticoside}

> <pdid>
PD000690

> <targets>
{p38 MAPK,TGF¦Â1,Apoptosis,Endogenous Metabolite,Reactive Oxygen Species,TGF-beta/Smad}

> <classes>
{MAPK,Stem Cells,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{133640195}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15240

> <plate>
PLATE 001

> <well>
G4

> <supplier_cmpd_name>
Plumbagin

> <ctcr_id>
5836

> <supplier_cmpd_id>
T2841

> <smiles>
CC1=CC(=O)c2c(O)cccc2C1=O

> <pd_targets>
{TP53,EP300,TST,HSPD1,HSPE1,ALOX15,MAP2K1,ERBB2,GROES,GROL,KMT2A,MEN1,MAPT,MAPK1,RORC,FFP,CDC25B,RECQL,HPGD,KAT2B,CYP3A4,KDM4E,ALDH1A1,TPR,BLM,CDC25A,HSD17B10,ALD,CASP7,CASP1,RAF1,MAOA,TRPA1,CYP1A1,CY
P1A2,CYP1B1,MAP2K7}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,"Other cytosolic protein","Unclassified protein","Ion channel",Writer,Transferase,Oxidoreductase,Kinase,Reader,"Nuclear receptor",Phosphatase,"Cyt
ochrome P450",Eraser,Protease,"Voltage-gated ion channel","Histone acetyltransferase","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Protein Phosphatase","Cytochrome P450 family 
3","Lysine demethylase","Cysteine protease","Transient receptor potential channel","Cytochrome P450 family 1","p300/CBP family","STE protein kinase group","TK protein kinase group","CMGC protein kinas
e group","Nuclear hormone receptor subfamily 1 group F","Serine/threonine/tyrosine protein phosphatase","GNAT family","Cytochrome P450 family 3A","Jumonji domain-containing","Cysteine protease CD clan
","TKL protein kinase group","Cytochrome P450 family 1A","Cytochrome P450 family 1B","STE protein kinase STE7 family","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","Nuclear h
ormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C14 family","TKL protein kinase RAF family","Cytochrome P450 1A1","Cytochrome P450 1B1","CMGC protein kinase ERK1
"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Bromodomain-containing proteins","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Catalytic receptors","Nuclear hormone receptors","Chromatin mo
difying enzymes","Cytochrome P450","Peptidases and proteinases","Catecholamine turnover","Voltage-gated ion channels","Non-enzymatic BRD containing proteins",Lipoxygenases,"STE: Homologs of yeast Ster
ile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","Prostaglandin synthases","2.3.1.48 Histone acetyltransf
erases (HATs)","CYP3 family","1.14.11.- Histone demethylases","CD: Cysteine (C) Peptidases","Transient Receptor Potential channels","CYP1 family","STE7 family","TK: Tyrosine kinase","Mitogen-activated
 protein kinases (MAP kinases)","C14: Caspase","TKL: Tyrosine kinase-like","Receptor tyrosine kinases (RTKs)","ERK subfamily","RAF family","Type I RTKs: ErbB (epidermal growth factor) receptor family"
}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Metabolism,"Signal Transduction","Developmental Biology","Neuronal System","Immune System",Disease,"DNA Repair","Programmed Cell Death","Transport of sm
all molecules","Cell Cycle Checkpoints","RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Nervous system de
velopment","Transmission across Chemical Synapses","Innate Immune System",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","Biological oxidations","DNA Double
-Strand Break Repair",Apoptosis,"MAPK family signaling cascades","Ion channel transport","G1/S DNA Damage Checkpoints","Generic Transcription Pathway","Sulfur amino acid metabolism","Biosynthesis of s
pecialized proresolving mediators (SPMs)","Signaling by NTRKs","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Mitotic G2-G2/M phases",
"Signaling by NOTCH1 in Cancer","Phase I - Functionalization of compounds","Homology Directed Repair","Branched-chain amino acid catabolism","Intrinsic Pathway for Apoptosis","MAPK1/MAPK3 signaling","
Stimuli-sensing channels","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by TP53","Degradation of cysteine and homocysteine","Biosynthesis of DPA-derived SPMs","Signaling by NT
RK1 (TRKA)","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX3","G2/M Transition","Biosynthesis
 of DHA-derived SPMs","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","p53-Independent G1/S DNA
 damage checkpoint","Apoptotic factor-mediated response","RAF/MAP kinase cascade","Amine Oxidase reactions","TRP channels","Cytochrome P450 - arranged by substrate type","p53-Dependent G1 DNA Damage R
esponse","Regulation of TP53 Activity","Sulfide oxidation to sulfate","Biosynthesis of DPAn-3 SPMs","Signalling to ERKs","Sema4D in semaphorin signaling","Post NMDA receptor activation events","MyD88 
cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Cyclin A/B1/B2 associated events during G2/M transition","Biosynthesis of D-series resolvins","Constitutive 
Signaling by NOTCH1 HD+PEST Domain Mutants","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","p53-Independent DNA Damage Response","Cytochrome c-mediated apoptotic response","TP
53 Regulates Transcription of Cell Death Genes","Negative regulation of MAPK pathway","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB",Xenobiotics,"Endogenous sterols","Stabi
lization of p53","Regulation of TP53 Activity through Acetylation","Biosynthesis of DPAn-3-derived protectins and resolvins","Prolonged ERK activation events","Sema4D induced cell migration and growth
-cone collapse","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Ubiquitin Mediated Degradation of Ph
osphorylated Cdc25A","Activation of caspases through apoptosome-mediated cleavage","TP53 Regulates Transcription of Caspase Activators and Caspases","Negative feedback regulation of MAPK pathway","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Autodegradation of the E3 ubiquitin ligase COP1","PI5P Regulates TP53 Acetylation","Frs2-mediated activation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","ERK/MAPK targets"
,"ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"anticancer agent"}

> <synonyms>
{Plumbagin,481-42-5,481425,Plumbagine,"5-Hydroxy-2-methyl-1,4-naphthoquinone","5Hydroxy2methyl1,4naphthoquinone",Plumbaein,Plumbagone,"5-hydroxy-2-methylnaphthalene-1,4-dione","5hydroxy2methylnaphthal
ene1,4dione",2-Methyljuglone,2Methyljuglone,"1,4-Naphthalenedione, 5-hydroxy-2-methyl-","1,4Naphthalenedione, 5hydroxy2methyl","5-Hydroxy-2-methyl-(1,4)naphthoquinone","5Hydroxy2methyl(1,4)naphthoquin
one",5-Hydroxy-,5Hydroxy,T2841,1505129,PLUMBAGIN}

> <pdid>
PD000609

> <targets>
{}

> <classes>
{"tuberculostatic; antifeedant (African army worms)",antifungal,antibacterial}

> <pubchem_cids>
{10205}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 17 18  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  9 16  1  0
 16 17  2  0
 17  6  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15241

> <plate>
PLATE 001

> <well>
G5

> <supplier_cmpd_name>
Ozagrel

> <ctcr_id>
7205

> <supplier_cmpd_id>
T6236

> <smiles>
OC(=O)/C=C/c1ccc(Cn2ccnc2)cc1

> <pd_targets>
{CFTR,TBXAS1,CYP1A2,CYP2D6,CYP3A4,CYP2C19,KMT2A,MEN1,FFP}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Epigenetic regulator","Other ion channel","Cytochrome P450",Reader,Transferase,"Chloride channel","Cytochrome P450 family 5","Cytochrome P450 family 1","Cytochrome P450 family 2
","Cytochrome P450 family 3",Bromodomain,"Cystic fibrosis transmembrane conductance regulator","Cytochrome P450 family 5A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 fami
ly 3A","Cytochrome P450 family 2C","Cytochrome P450 5A1","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Other ion channels","Cytochrome P450","Chloride channels",CYP5,"CYP7 and CYP8 families","CYP1 family","CYP2 family: drug metabolising subset","CYP3 family",CFTR}

> <pathway_reactome>
{Autophagy,Metabolism,Macroautophagy,"Biological oxidations","Metabolism of lipids","Selective autophagy","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators
 (SPMs)",Aggrephagy,"Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs",Eicosanoids,Xenobiotics,"Biosynthesis of maresins","Aromatic amines can be N-hydroxylated or N-dea
lkylated by CYP1A2","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{TBXAS1}

> <broad_moa>
{"thromboxane synthase inhibitor"}

> <synonyms>
{82571-53-7,82571537,"Ozagrel (INN)",OKY-046,OKY046,"(E)-3-(4-(imidazol-1-ylmethyl)phenyl)prop-2-enoic acid","(E)3(4(imidazol1ylmethyl)phenyl)prop2enoic acid","Ozagrel free acid",UNII-L256JB984D,UNIIL
256JB984D,"(E)-3-(4-((1H-IMIDAZOL-1-YL)METHYL)PHENYL)ACRYLIC ACID","(E)3(4((1HIMIDAZOL1YL)METHYL)PHENYL)ACRYLIC ACID",KCT-0809,KCT0809,CHEMBL11662,L256JB984D,"82571-53-7 (free ba","82571537 (free ba",
S2496,Ozagrel}

> <pdid>
PD000221

> <targets>
{"Factor Xa"}

> <classes>
{}

> <pubchem_cids>
{5282440}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 44 50  0  0  1  0            999 V2000
    7.4628   -1.5070    0.0000 O   0  0
    8.3466   -2.7190    0.0000 C   0  0
    7.7381   -4.0910    0.0000 C   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.4984   -5.5497    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    5.2447   -3.1359    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 N   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    9.8389   -2.5590    0.0000 N   0  0
   10.4490   -1.1887    0.0000 C   0  0
   11.9408   -1.0319    0.0000 C   0  0
   12.8225   -2.2454    0.0000 N   0  0
   12.2125   -3.6157    0.0000 C   0  0
   10.7207   -3.7726    0.0000 C   0  0
   14.3151   -2.0884    0.0000 C   0  0
   14.9274   -0.7190    0.0000 C   0  0
   16.4194   -0.5646    0.0000 C   0  0
   17.2992   -1.7795    0.0000 C   0  0
   16.6870   -3.1488    0.0000 C   0  0
   15.1950   -3.3033    0.0000 C   0  0
   18.7920   -1.6249    0.0000 C   0  0
   19.4065   -0.2565    0.0000 N   0  0
   20.8988   -0.1044    0.0000 C   0  0
   21.7766   -1.3207    0.0000 C   0  0
   21.1622   -2.6891    0.0000 C   0  0
   19.6700   -2.8412    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  7  9  1  1
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 18 25  1  0
 25 15  1  0
 25 26  2  0
 26 12  1  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 36 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15242

> <plate>
PLATE 001

> <well>
G6

> <supplier_cmpd_name>
SCH772984

> <ctcr_id>
7655

> <supplier_cmpd_id>
T6066

> <smiles>
O=C(CN1CC[C@H](C1)C(=O)Nc2ccc3[nH]nc(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7

> <pd_targets>
{MAPK1,MAPK3,MAP2K1,MAP2K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","STE protein kinase group","CMGC protein kinase MAPK family","STE protein kinase STE7 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCH772984,942183-80-4,942183804,SCH-772984,CHEMBL3590107,"SCH 772984",38Z,GTPL8056,SCHEMBL12151489,AOB6425,EX-A296,EXA296,CHEBI:167670,C33H33N9O2,2711AH,BDBM50094464,MFCD11878503,NSC775636,s7101,ZINC
96174209,AKOS025402018,ACN-034807,ACN034807,CS-1421,CS1421,NSC-775636,SB19428,S,T6066,S7101}

> <pdid>
PD003258

> <targets>
{ERK}

> <classes>
{}

> <pubchem_cids>
{24866313}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 27 30  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -4.7489    7.2530    0.0000 C   0  0
   -6.2483    7.2947    0.0000 N   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.3205    4.6976    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 C   0  0
  -10.8690    1.0150    0.0000 F   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  2  0
 19 20  1  0
 20 10  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15243

> <plate>
PLATE 001

> <well>
G7

> <supplier_cmpd_name>
PD 169316

> <ctcr_id>
1408

> <supplier_cmpd_id>
T2432

> <smiles>
[O-][N+](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4

> <pd_targets>
{GMNN,RECQL,MAPT,THRB,THPO,NFKB1,PMP22,BLM,CHRM1,ALOX5,LMNA,NS1,MAPK1,KMT2A,MEN1,CYP3A4,ALDH1A1,NPSR1,TYR,MTOR}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other cytosolic protein","Transcription factor","Membrane receptor","Other nuclear protein","Epigenetic regulator",Protease,"Nuclear receptor","Family A G protein-coupl
ed receptor",Oxidoreductase,Kinase,Reader,"Cytochrome P450","Cysteine protease","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Protein Kinase",Bromodomain,"Cytochrom
e P450 family 3","Peptide receptor (family A GPCR)","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group A","Monoamine receptor","CMGC protein kinase group","Cytochrome P450 family 
3A","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group A member 2","Acetylcholine receptor","CMGC prote
in kinase MAPK family","Cytochrome P450 3A4","Neuropeptide receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","1.-.-.- Oxidoreductases","1A. Thyroid hormone receptors","A
cetylcholine receptors (muscarinic)",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Neuropeptide S receptor",Atypical,"Mitogen-activated protein kinases (MAP kinases)","P
hosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System","Metabolism of proteins",Hemostasis,"Immune System","Developmental Biology","DNA Repair","Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)",Mito
tic,"Transmission across Chemical Synapses","Post-translational protein modification","Platelet activation","signaling and aggregation","Cytokine Signaling in Immune system","Nervous system developmen
t","DNA Double-Strand Break Repair","Signaling by GPCR","Metabolism of lipids","Innate Immune System","Biological oxidations","Infectious disease","Metabolism of amino acids and derivatives","RNA Poly
merase II Transcription","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission",SUMOylation,"Platelet Aggregation (Plug Formation)","Signaling by Inte
rleukins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Toll-
like Receptor Cascades","Phase I - Functionalization of compounds","Leishmania infection","Melanin biosynthesis","Generic Transcription Pathway","G1/S Transition","Activation of NMDA receptors and pos
tsynaptic events","SUMO E3 ligases SUMOylate target proteins","Interleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like 
receptors)","Biosynthesis of DPA-derived SPMs","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Leishmania parasite growth
 and survival","Transcriptional Regulation by TP53","Activation of the pre-replicative complex","Post NMDA receptor activation events","SUMOylation of intracellular receptors","Interleukin-1 signaling
","HDR through Homologous Recombination (HRR)","Amine ligand-binding receptors","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins"
,"Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous D
NA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Biosynthesis of DPAn-3-derived 13-series resolvins","Nuclear Envelope (NE) Reassembly","MAP kinase activation","Biosynthesis of ma
resin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation
 of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PD 169316",152121-53-4,152121534,"152121 53 4",PD-169316,PD169316,4-(4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl)pyridine,4(4(4fluorophenyl)2(4nitrophenyl)1Himidazol5yl)pyridine,"4 (4 (4 f
luorophenyl) 2 (4 nitrophenyl) 1H imidazol 5",T2432,"EMD 513030",513030}

> <pdid>
PD002750

> <targets>
{"P38 MAPK"}

> <classes>
{}

> <pubchem_cids>
{4712}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 38 40  0  0  1  0            999 V2000
    5.0987   -3.2469    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.2918   -4.0166    0.0000 C   0  0
   -5.6729   -5.3830    0.0000 C   0  0  2  0  0  0
   -4.1822   -5.2166    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
   -3.0830   -4.3307    0.0000 C   0  0
   -6.4164   -6.6837    0.0000 O   0  0
   -5.6612   -7.9807    0.0000 C   0  0
   -4.1612   -7.9747    0.0000 C   0  0
   -6.4056   -9.2830    0.0000 O   0  0
   -7.7611   -3.7227    0.0000 C   0  0
   -8.2429   -2.3013    0.0000 C   0  0
   -9.7145   -2.0069    0.0000 C   0  0
  -10.1963   -0.5855    0.0000 C   0  0
  -11.6680   -0.2911    0.0000 C   0  0
  -12.1495    1.1295    0.0000 C   0  0
  -12.6579   -1.4182    0.0000 C   0  0
   -8.7538   -4.8483    0.0000 C   0  0
   -8.2752   -6.2699    0.0000 O   0  5
  -10.2243   -4.5524    0.0000 O   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 15 13  1  1
 15  8  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 13  1  0
 23 19  1  0
 23 24  1  6
 21 25  1  6
 25 26  1  0
 26 27  1  0
 26 28  2  0
 20 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 29 36  1  0
 36 37  1  0
 36 38  2  0
M  CHG  2   1   1  37  -1
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15244

> <plate>
PLATE 001

> <well>
G8

> <supplier_cmpd_name>
Sodium fusidate

> <ctcr_id>
4919

> <supplier_cmpd_id>
T1289

> <smiles>
[Na+].C[C@@H]1[C@H](O)CC[C@@]2(C)C1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW39,"Sodium fusidate",MLS000028650,SMR000059232,751-94-0,751940,"FUSIDIC ACID SODIUM SALT",Opera_ID_1886,OperaID1886,Opera-ID-1886,"Opera ID 1886",CHEMBL2106707,HMS2096M21,HMS2234J14,HMS3713M21,A
KOS030502080,CCG-220390,CCG220390,T1289,Prestw-390,"Fusidic acid sodium salt"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{23690471}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 38 42  0  0  1  0            999 V2000
    6.0235   -5.4004    0.0000 C   0  0  1  0  0  0
    6.5240   -3.9863    0.0000 C   0  0  1  0  0  0
    7.9988   -3.7126    0.0000 C   0  0  2  0  0  0
    8.9732   -4.8530    0.0000 C   0  0  1  0  0  0
    8.4729   -6.2671    0.0000 C   0  0  2  0  0  0
    6.9981   -6.5408    0.0000 O   0  0
    9.4502   -7.4061    0.0000 C   0  0
   10.9246   -7.1303    0.0000 O   0  0
   10.4481   -4.5793    0.0000 O   0  0
    8.4992   -2.2985    0.0000 O   0  0
    5.5496   -2.8459    0.0000 O   0  0
    4.5473   -5.6713    0.0000 O   0  0
    3.5740   -4.5289    0.0000 C   0  0
    2.0982   -4.7975    0.0000 C   0  0
    1.1277   -3.6538    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    3.1087   -1.9728    0.0000 C   0  0
    4.0792   -3.1166    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  1  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -3.1750   -1.0316    0.0000 O   0  0
   -2.7115    0.3949    0.0000 C   0  0  1  0  0  0
   -3.5934    1.6093    0.0000 C   0  0
   -3.0889    3.0166    0.0000 C   0  0
   -4.0593    4.1604    0.0000 C   0  0
   -5.5351    3.8919    0.0000 C   0  0
   -6.0404    2.4796    0.0000 C   0  0
   -5.0700    1.3358    0.0000 C   0  0
   -6.5084    5.0343    0.0000 O   0  0
   -7.9838    4.7637    0.0000 C   0  0
   -3.5508    5.5724    0.0000 O   0  0
   -2.0746    5.8389    0.0000 C   0  0
    1.5897   -6.2096    0.0000 O   0  0
    0.1136   -6.4761    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  7  8  1  0
  4  9  1  6
  3 10  1  1
  2 11  1  6
  1 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 16  1  6
 19 20  1  0
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 19  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  1  1
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 29 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15245

> <plate>
PLATE 001

> <well>
G9

> <supplier_cmpd_name>
Forsythin

> <ctcr_id>
11175

> <supplier_cmpd_id>
T2854

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1c(cc(cc1)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2c1cc(c(cc1)OC)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNII-VE9P4964MG,UNIIVE9P4964MG,VE9P4964MG,SCHEMBL710957,"Phillyrin, >=98 (HPLC)",CHEBI:80888,DTXSID40197589,HY-N0482,HYN0482,s3926,ZINC56874329,AKOS037514776,CCG-269935,CCG269935,CS-0009002,CS0009002
,C17048,Q27151384,T2854,Forsythin}

> <pdid>
PD011948

> <targets>
{Others,AMPK}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{101712}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 19 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
 11  7  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  1
 16 18  1  0
 18 11  1  0
 18 19  1  6
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15246

> <plate>
PLATE 001

> <well>
G10

> <supplier_cmpd_name>
Vidarabine

> <ctcr_id>
1871

> <supplier_cmpd_id>
T1506

> <smiles>
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O

> <pd_targets>
{AHCY,NS5B,ADCY5,DPP4,TK,KMT2A,MEN1,RXFP1,HIF1A,AMPC,HTT,MAPK1,RORC,CYP3A4,LMNA,ADORA2A,ADORA2B,SLC28A1,ADORA1,ADORA3,GAPDH,AK,SLC28A2,SLC29A1,PI4K2A,PI4K2B,STAT6,DOT1L,PI4KA,PI4KB,SLC28A3,PRKACA,PRKA
CB,PRKAR2A,PRKAR2B,MAP3K7,TRPM4,MAPT,ADK,ADOK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor","Unclassified protein","Other nuclear protein",Hydrolase,Transferase,Lyase,Protease,Reader,"Family A G protein-coupled recepto
r",Kinase,"Nuclear receptor","Cytochrome P450","Serine protease",Bromodomain,"Peptide receptor (family A GPCR)","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Seri
ne protease SC clan","Relaxin-like peptide receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Serine protease S9B subfami
ly","Relaxin receptor","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CMGC protein kinase ERK1",Transporter,"Ion channel","Electrochem
ical transporter",Oxidoreductase,Writer,"Voltage-gated ion channel","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Protein methyltransferase","Transient receptor poten
tial channel","Nucleotide-like receptor (family A GPCR)","SLC28 and SLC29 families of nucleoside transporters","AGC protein kinase group","TKL protein kinase group","Adenosine receptor","SLC28 Na+-cou
pled nucleoside transport family","SLC29 Facilitative nucleoside transporter family","AGC protein kinase PKA family","TKL protein kinase MLK family","TKL protein kinase TAK1 subfamily","Other cytosoli
c protein"}

> <pathway_chembl>
{Enzymes,Receptors,"Adenosine turnover","Cyclic nucleotide turnover/signalling","Peptidases and proteinases","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Cytochrom
e P450","Adenylyl cyclases (ACs)","SC: Serine (S) Peptidases","Relaxin family peptide receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","CYP3 family","S9: 
Prolyl oligopeptidase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"Other protein targets","Ion channels","SLC superfamily of solute carriers","Glycerophospholipid t
urnover","Transcription factors","Chromatin modifying enzymes","Catalytic receptors","Voltage-gated ion channels","SLC28 and SLC29 families of nucleoside transporters","Adenosine receptors","Phosphati
dylinositol kinases","STAT transcription factors","2.1.1.43 Histone methyltransferases (HMTs)","Receptor kinases","Transient Receptor Potential channels","SLC28 family","SLC29 family","TKL: Tyrosine k
inase-like","Mixed Lineage Kinase (MLK) family","TAK1 subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Metabolism of proteins","Cellular responses to external stimuli","Gene expression (Transcription)","Immune System",Metabolism,"Cell Cycle","Diseases of metabolism","Infecti
ous disease","Transmission across Chemical Synapses","Peptide hormone metabolism","Cellular responses to stress","RNA Polymerase II Transcription","Innate Immune System","Metabolism of lipids",Mitotic
,"Metabolic disorders of biological oxidation enzymes","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Incretin synthesis",secretion,"and inactivation","Leishm
ania infection","Cellular response to hypoxia","Generic Transcription Pathway","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Defective AHCY cause
s Hypermethioninemia with S-adenosylhomocysteine hydrolase deficiency (HMAHCHD)","Potential therapeutics for SARS","GABA receptor activation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GL
P-1)","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Toll Like Receptor 5 (TLR5) Cascade","
Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","GABA B receptor activation","Anti-inflammatory response favouring Leishmania parasite infectio
n","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","Activa
tion of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Adenylate cyclase inh
ibitory pathway","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated","Transport of small molecules","Sign
al Transduction","Chromatin organization","SLC-mediated transmembrane transport","Signaling by GPCR","Metabolism of carbohydrates","Chromatin modifying enzymes","Ion channel transport","Transport of v
itamins",nucleosides,"and related molecules","GPCR ligand binding","Glucose metabolism","Phospholipid metabolism","Cytosolic sensors of pathogen-associated DNA","PKMTs methylate histone lysines","Stim
uli-sensing channels","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Class A/1 (Rhodopsin-like receptors)",Gluconeogenesis,"PI Metabolism","STING mediated 
induction of host immune responses","Toll Like Receptor 4 (TLR4) Cascade","TRP channels","Nucleotide-like (purinergic) receptors","Synthesis of PIPs at the early endosome membrane","STAT6-mediated ind
uction of chemokines","MyD88-independent TLR4 cascade","Adenosine P1 receptors","TRIF(TICAM1)-mediated TLR4 signaling","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Activation of NMD
A receptors and postsynaptic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs","Metabolism of nucleotides","Nucleotide salvage","Purine salvage"}

> <broad_targets>
{ADA}

> <broad_moa>
{antiviral}

> <synonyms>
{Vidarabine,"Adenine arabinoside",Ara-A,AraA,5536-17-4,5536174,Arabinosyladenine,Vira-A,ViraA,Spongoadenosine,Araadenosine,"Arabinosyl adenine",9-beta-D-Arabinofuranosyladenine,9betaDArabinofuranosyla
denine,"Arabinoside adenine","Vidarabine anhydrous",Vidarabin,9-BETA-D-ARABINOFURANOSYL-ADENIN,9BETADARABINOFURANOSYLADENIN,T1506,T0853,SAM002564191,1500609,Prestw-768,Adenosine,CPD000471872,VIDARABIN
E}

> <pdid>
PD002089

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Nucleoside Antimetabolite/Analog,Antibiotic,HSV}

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

> <pubchem_cids>
{21704}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 61 66  0  0  1  0            999 V2000
   -8.1414    8.6588    0.0000 C   0  0
   -6.8598    7.8793    0.0000 C   0  0
   -6.8932    6.3788    0.0000 C   0  0
   -8.2088    5.6583    0.0000 C   0  0
   -5.6100    5.6000    0.0000 N   0  0
   -5.6100    3.9400    0.0000 C   0  0
   -4.4200    3.1800    0.0000 C   0  0
   -3.2300    3.9400    0.0000 C   0  0
   -3.2300    5.6000    0.0000 C   0  0
   -4.4200    6.3700    0.0000 C   0  0
   -3.2300    2.4100    0.0000 N   0  0
   -2.0400    1.6400    0.0000 C   0  0
   -2.0400    0.0000    0.0000 C   0  0
   -3.2300   -0.7700    0.0000 N   0  0
   -3.2300   -2.2000    0.0000 C   0  0
   -1.9103   -2.9129    0.0000 O   0  0
   -4.4200   -2.9800    0.0000 C   0  0
   -4.4200   -4.9700    0.0000 C   0  0
   -5.6100   -5.8400    0.0000 C   0  0
   -2.0400   -4.9700    0.0000 C   0  0
   -0.8500   -5.8400    0.0000 C   0  0  2  0  0  0
   -0.8470   -7.3400    0.0000 C   0  0
    0.3300   -4.9700    0.0000 C   0  0  2  0  0  0
    0.3270   -3.4700    0.0000 O   0  0
    1.5200   -5.8400    0.0000 C   0  0  1  0  0  0
    1.4216   -7.3368    0.0000 C   0  0
    2.7100   -5.1900    0.0000 C   0  0  1  0  0  0
    4.0001   -5.9553    0.0000 O   0  0
    2.7100   -3.2000    0.0000 C   0  0  1  0  0  0
    1.3688   -2.5283    0.0000 C   0  0
    3.9000   -2.3100    0.0000 C   0  0  2  0  0  0
    5.2343   -3.0003    0.0000 O   0  0
    5.3042   -4.4995    0.0000 C   0  0
    4.0412   -5.3088    0.0000 C   0  0
    6.6363   -5.1890    0.0000 O   0  0
    3.9000   -0.7700    0.0000 C   0  0  2  0  0  0
    2.5824   -0.0532    0.0000 C   0  0
    5.0900    0.0000    0.0000 C   0  0  1  0  0  0
    6.3760   -0.7744    0.0000 O   0  0
    6.3479   -2.2742    0.0000 C   0  0
    5.0900    1.6400    0.0000 C   0  0
    6.2800    2.4100    0.0000 C   0  0
    6.2800    3.9400    0.0000 O   0  0
    3.9000    3.9400    0.0000 C   0  0  1  0  0  0
    4.9607    2.8793    0.0000 C   0  0
    3.9000    2.4100    0.0000 O   0  0
    2.7100    1.6400    0.0000 C   0  0
    2.7100    0.0000    0.0000 C   0  0
    4.0276   -0.7168    0.0000 C   0  0
    1.5200   -0.7700    0.0000 C   0  0
    1.5200   -2.2700    0.0000 O   0  0
    0.3300    0.0000    0.0000 C   0  0
   -0.8500   -0.7700    0.0000 C   0  0
   -0.8471   -2.2700    0.0000 O   0  0
    0.3300    1.6400    0.0000 C   0  0
   -0.8500    2.4100    0.0000 C   0  0
   -0.8500    3.9400    0.0000 N   0  0
    1.5200    2.4100    0.0000 C   0  0
    1.5200    3.9400    0.0000 C   0  0
    0.4593    5.0007    0.0000 O   0  0
   -5.7397   -2.2671    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  6
 39 40  1  0
 38 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 53 13  1  0
 53 54  2  0
 52 55  1  0
 55 56  1  0
 56 12  1  0
 56 57  2  3
 57  8  1  0
 55 58  2  0
 58 47  1  0
 58 59  1  0
 59 44  1  0
 59 60  2  0
 17 61  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15247

> <plate>
PLATE 001

> <well>
G11

> <supplier_cmpd_name>
Rifabutin

> <ctcr_id>
5092

> <supplier_cmpd_id>
T1501

> <smiles>
CCC(C)N1CCC2(CC1)NC3=C4NC(=O)C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]5(C)Oc6c(C)c(O)c(C4=O)c(C3=N2)c6C5=O)/C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Prestw-1109,Rifabutin}

> <pdid>
PD006373

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{23874514}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 33 37  0  0  0  0            999 V2000
    5.5505   -4.4276    0.0000 N   0  0
    4.0505   -4.4250    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5428   -7.0227    0.0000 N   0  0
    1.7883   -8.3192    0.0000 C   0  0
    2.5315   -9.6231    0.0000 O   0  0
    1.7747  -10.9191    0.0000 C   0  0
    2.5179  -12.2230    0.0000 C   0  0
    1.7634  -13.5195    0.0000 C   0  0
    2.5089  -14.8211    0.0000 C   0  0
    4.0089  -14.8264    0.0000 C   0  0
    4.7574  -16.1272    0.0000 C   0  0
    6.2582  -16.1303    0.0000 N   0  0
    7.0083  -17.4294    0.0000 C   0  0
    8.5083  -17.4295    0.0000 C   0  0
    9.2583  -16.1305    0.0000 O   0  0
    8.5084  -14.8314    0.0000 C   0  0
    7.0084  -14.8313    0.0000 C   0  0
    4.7634  -13.5300    0.0000 C   0  0
    4.0180  -12.2283    0.0000 C   0  0
    0.2883   -8.3139    0.0000 N   0  0
   -0.4572   -7.0123    0.0000 C   0  0
    0.2973   -5.7159    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  4  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 21 29  1  0
 29 30  2  0
 30 18  1  0
 15 31  2  0
 31 32  1  0
 32 33  2  0
 33 13  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15248

> <plate>
PLATE 001

> <well>
H2

> <supplier_cmpd_name>
AS 602801

> <ctcr_id>
11897

> <supplier_cmpd_id>
T2675

> <smiles>
N#CC(c1nc2ccccc2s1)c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1

> <pd_targets>
{MAPK10,MAPK8,MAPK9}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","JNK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK10,MAPK8,MAPK9}

> <broad_moa>
{"JNK inhibitor"}

> <synonyms>
{Bentamapimod,848344-36-5,848344365,"AS 602801",AS-602801,AS602801,"Bentamapimod (Tautomer)",PGL5001,PGL-5001,541507-14-6,541507146,"Bentamapimod (INN)",CS-0600,CS0600,AS602801(Bentamapimod),cc-464,cc
464,MLS006010270,"AS 602801(Bentamapimod)",GTPL9926,SCHEMBL2878382,CHEMBL3545,T2675}

> <pdid>
PD012731

> <targets>
{JNK1,JNK2,JNK3,JNK}

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

> <pubchem_cids>
{10195250}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 38 41  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.8869   -8.2595    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7896   -6.0102    0.0000 N   0  0
   -7.7875   -7.5111    0.0000 C   0  0
   -9.0839   -8.2657    0.0000 N   0  0
   -9.0786   -9.7657    0.0000 C   0  0
   -7.7770  -10.5111    0.0000 C   0  0
   -6.4806   -9.7566    0.0000 C   0  0
   -6.4858   -8.2566    0.0000 N   0  0
   -5.1783  -10.5025    0.0000 C   0  0
   -5.1706  -12.0025    0.0000 C   0  0
   -3.8677  -12.7459    0.0000 C   0  0
   -2.5725  -11.9893    0.0000 C   0  0
   -2.5801  -10.4893    0.0000 N   0  0
   -3.8830   -9.7459    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -7.7905   -3.0071    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 22 36  1  0
 36 37  1  0
 36 38  2  0
 38 19  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15249

> <plate>
PLATE 001

> <well>
H3

> <supplier_cmpd_name>
JNK-IN-8

> <ctcr_id>
7596

> <supplier_cmpd_id>
T2668

> <smiles>
CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3nccc(n3)c4cccnc4)c(C)c2

> <pd_targets>
{MAPK10,MAPK9,MAPK8,IRAK1,MAP3K19,MAPK6,RIOK2,PIP4K2C,CDKL5,TNFRSF10B,STK17A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Kinase,Transferase,"Protein Kinase","CMGC protein kinase group","TKL protein kinase group","STE protein kinase group","Atypical protein kinase group","CAMK protein kinase g
roup","CMGC protein kinase MAPK family","TKL protein kinase IRAK family","STE protein kinase STE11 family","Atypical protein kinase RIO family","CMGC protein kinase CDKL family","CAMK protein kinase D
APK family","CMGC protein kinase JNK subfamily","CMGC protein kinase ERK3","Atypical protein kinase RIO2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",
Atypical,"Lipid modifying kinases","Tumour necrosis factor (TNF) receptor family","CAMK: Calcium/calmodulin-dependent protein kinases","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine 
kinase-like","STE20 family","RIO family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Cyclin-dependent kinase-like (CDKL) family","Death-associated kinase (DAPK) family"
,"JNK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","STE20 subfamily","ERK subfamily","RIO2 subfamily"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Metabolism of RNA","Gene expression (Transcription)","Innate Immune System","MAPK family signaling cascades","rRNA processing","RNA Polymerase II Transcription"
,"Toll-like Receptor Cascades","MAPK6/MAPK4 signaling","rRNA processing in the nucleus and cytosol","Generic Transcription Pathway","Toll Like Receptor 5 (TLR5) Cascade","Major pathway of rRNA process
ing in the nucleolus and cytosol","Transcriptional Regulation by TP53","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","TP53 Regulates Transcription of Cell Death Genes","MA
P kinase activation","Regulation of TP53 Activity through Acetylation","TP53 Regulates Transcription of Death Receptors and Ligands","MAPK targets/ Nuclear events mediated by MAP kinases","activated T
AK1 mediates p38 MAPK activation","PI5P Regulates TP53 Acetylation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NKIN,JNK-IN-8,JNKIN8,1410880-22-6,1410880226,"JNK Inhibitor XVI",1644498-56-5,1644498565,JNK-IN8,GTPL8058,CHEMBL2216824,SCHEMBL14979761,BDBM86633,DTXSID40720937,CHEBI:124918,BCP09744,EX-A2206,EXA2206
,s4901,ZINC89464842,CCG-269758,CCG269758,CS-0601,CS0601,SB19427,NCGC00386243-05,NCGC0038624305,AC-30624,AC30624,AS-75064,AS75064,HY-13319,HY13319,S4901}

> <pdid>
PD003255

> <targets>
{JNK}

> <classes>
{}

> <pubchem_cids>
{57340686}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 30 32  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 O   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1895    7.5109    0.0000 C   0  0
   -6.4885    8.2609    0.0000 C   0  0
   -7.7876    7.5110    0.0000 C   0  0
   -9.0866    8.2610    0.0000 Cl  0  0
   -7.7876    6.0110    0.0000 C   0  0
   -6.4886    5.2609    0.0000 C   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    9.0866   -8.2610    0.0000 Cl  0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 12  1  0
  9 19  2  0
  7 20  1  0
 20 21  1  0
 21  4  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 24  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15250

> <plate>
PLATE 001

> <well>
H4

> <supplier_cmpd_name>
ISRIB

> <ctcr_id>
11430

> <supplier_cmpd_id>
T2027

> <smiles>
O=C(N[C@H]1CC[C@H](NC(COC2=CC=C(Cl)C=C2)=O)CC1)COC3=CC=C(Cl)C=C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{EIF2A,EIF2AK3}

> <broad_moa>
{"eukaryotic translation initiation factor inhibitor","PERK inhibitor"}

> <synonyms>
{ISRIB,trans-ISRIB,transISRIB,1597403-47-8,1597403478,"ISRIB (trans-isomer)","ISRIB (transisomer)",548470-11-7,548470117,"N,N'-(cis-Cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide)","N,N'(cisCyc
lohexane1,4diyl)bis(2(4chlorophenoxy)acetamide)",1597403-48-9,1597403489,"N,N'-((1r,4r)-cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide)","N,N'((1r,4r)cyclohexane1,4diyl)bis(2(4chlorophenoxy)ace
tamide)",N,N'-trans-1,N'trans1,4-cyclohexanediylb,4cyclohexanediylb,T2027,T6183}

> <pdid>
PD012842

> <targets>
{PERK}

> <classes>
{MAPK}

> <pubchem_cids>
{1011240}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 18 20  0  0  0  0            999 V2000
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.5942   -7.8772    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
  3 17  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15251

> <plate>
PLATE 001

> <well>
H5

> <supplier_cmpd_name>
KNK437

> <ctcr_id>
11578

> <supplier_cmpd_id>
T2444

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>
PD015683

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

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

> <pubchem_cids>
{46195007}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 35 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2947    3.7531    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8973   -0.2545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 S   0  0
   -5.1988   -0.0070    0.0000 O   0  0
   -6.4973   -0.2591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
   -7.7931   -1.5123    0.0000 C   0  0
   -7.7901   -3.0123    0.0000 C   0  0
   -6.9279   -1.0108    0.0000 C   0  0
  -10.4090    2.9826    0.0000 C   0  0
  -11.7117    3.7262    0.0000 C   0  0
   -9.1139    3.7394    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -3.4641   -1.0046    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 20 28  1  0
 28 29  1  0
 28 30  1  0
 10 31  1  0
 31 32  2  0
 32  4  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15252

> <plate>
PLATE 001

> <well>
H6

> <supplier_cmpd_name>
Avasimibe

> <ctcr_id>
2449

> <supplier_cmpd_id>
T2753

> <smiles>
CC(C)c1cc(C(C)C)c(CC(=O)N[S](=O)(=O)Oc2c(cccc2C(C)C)C(C)C)c(c1)C(C)C

> <pd_targets>
{ACAT,SOAT2,SOAT1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Transport of small molecules","Plasma lipoprotein assembly",remodeling,"and clearance","Plasma lipoprotein clearance","LDL clearance"}

> <broad_targets>
{CES1}

> <broad_moa>
{"ACAT inhibitor"}

> <synonyms>
{I101,Avasimibe,166518-60-1,166518601,CI-1011,CI1011,Avasimibe(CI-1011),Avasimibe(CI1011),UNII-28LQ20T5RC,UNII28LQ20T5RC,"CI 1011","Avasimibe (CI-1011)","Avasimibe (CI1011)","PD 148515",28LQ20T5RC,CHE
MBL101309,"2,6-Diisopropylphenyl (2-(2,4,6-triisopropylphenyl)acetyl)sulfamate","2,6Diisopropylphenyl (2(2,4,6triisopropylphenyl)acetyl)sulfamate",2,"6-Diisopropylphenyl (2-(2","6Diisopropylphenyl (2(
2",4,6-triisopropy,6triisopropy,T2753,S2187}

> <pdid>
PD010835

> <targets>
{P450,"P450 (e.g. CYP17)"}

> <classes>
{Metabolism}

> <pubchem_cids>
{166558}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 34 37  0  0  0  0            999 V2000
    9.6933   -4.1283    0.0000 C   0  0
    8.8153   -2.9121    0.0000 C   0  0
    7.3222   -3.0635    0.0000 N   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0583   -0.4784    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2947    3.7531    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    5.5263    4.9023    0.0000 C   0  0
    6.9849    5.2556    0.0000 N   0  0
    7.4111    6.6938    0.0000 C   0  0
    8.8697    7.0439    0.0000 C   0  0
    9.9022    5.9558    0.0000 O   0  0
    9.4761    4.5176    0.0000 C   0  0
    8.0175    4.1675    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 10  1  0
 19 20  1  0
  9 21  2  0
 21  6  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 25 33  1  0
 33 34  2  0
 34 22  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15253

> <plate>
PLATE 001

> <well>
H7

> <supplier_cmpd_name>
Luminespib

> <ctcr_id>
1991

> <supplier_cmpd_id>
T1989

> <smiles>
CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1,HSP90B1,CCKA}

> <pathway_gtopdb>
{"Other cytosolic protein","Other membrane protein","Unclassified protein"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Immune System",Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Cytokine Signaling in Immune system","Mitotic G2-G2/M phases","Respiratory electron t
ransport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Signaling by Interleukins","G2/M Transition","Interleukin-4 and Interleukin-13 signaling","The role of
 GTSE1 in G2/M progression after G2 checkpoint","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{HSP90AA1,HSP90AB1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{"Luminespib; NVP-AUY922","Luminespib; NVPAUY922",Luminespib,NVP-AUY922,NVPAUY922,747412-49-3,747412493,VER-52296,VER52296,AUY-922,AUY922,"Luminespib (AUY-922, NVP-AUY922)","Luminespib (AUY922, NVPAUY
922)","AUY922 (NVP-AUY922)","AUY922 (NVPAUY922)",UNII-C6V1DAR5EB,UNIIC6V1DAR5EB,"VER 52296","Luminespib (NVP-AUY922)","Luminespib (NVPAUY922)","NVP-AUY 922","NVPAUY 922",C6V1DAR5EB,"Luminespib (AUY-92
2 )","Luminespib (AUY922 )",CHEMBL390079,T1989,S1069}

> <pdid>
PD011154

> <targets>
{HSP,HSP (e.g. HSP90),Apoptosis,Autophagy}

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

> <pubchem_cids>
{135539077}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 33 37  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    3.1884   -2.6409    0.0000 C   0  0
    4.6235   -3.0601    0.0000 C   0  0
    4.9782   -4.5176    0.0000 C   0  0
    3.8933   -5.5535    0.0000 C   0  0
    2.4538   -5.1320    0.0000 C   0  0
    2.0991   -3.6745    0.0000 C   0  0
    4.5427   -6.9048    0.0000 N   0  0
    6.0293   -6.7043    0.0000 C   0  0
    6.2980   -5.2286    0.0000 C   0  0
    3.8344   -8.2250    0.0000 C   0  0
    2.3351   -8.2713    0.0000 O   0  0
    4.6241   -9.5013    0.0000 C   0  0
    3.9146  -10.8238    0.0000 C   0  0
    4.7020  -12.1005    0.0000 C   0  0
    3.9902  -13.4208    0.0000 C   0  0
    2.4908  -13.4645    0.0000 C   0  0
    1.7033  -12.1879    0.0000 C   0  0
    2.4152  -10.8675    0.0000 C   0  0
    4.7782  -14.6981    0.0000 C   0  0
    6.2775  -14.6554    0.0000 F   0  0
    4.0659  -16.0183    0.0000 F   0  0
    5.5651  -15.9752    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15254

> <plate>
PLATE 001

> <well>
H8

> <supplier_cmpd_name>
GSK2606414

> <ctcr_id>
11586

> <supplier_cmpd_id>
T2614

> <smiles>
Cn1cc(c2c1ncnc2N)c1cc2c(cc1)N(CC2)C(=O)Cc1cc(ccc1)C(F)(F)F

> <pd_targets>
{MAP3K9,WNK2,AXL,RET,PTK6,KIT,CYP3A4,EIF2AK3,EIF2AK1,MERTK,RIPK1,YES1,NEK4,NTRK3,CYP2C19,CYP2C9,MAP4K5,MAP3K11,MAP3K10,CYP2D6,CYP1A2,CYP2C8,NTRK2,IKBKE,MYLK2,LCK,DDR2,AURKB,EIF2AK2,NTRK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 1","TKL protein kinase group","Other protein kinase group","TK protein k
inase group","Cytochrome P450 family 3A","Cytochrome P450 family 2C","STE protein kinase group","Cytochrome P450 family 2D","Cytochrome P450 family 1A","CAMK protein kinase group","TKL protein kinase 
MLK family","Other protein kinase Wnk family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Src family","Tyrosine protein kinase PDGFR family","Cyt
ochrome P450 3A4","Other protein kinase PEK family","TKL protein kinase RIPK family","Other protein kinase NEK family","Tyrosine protein kinase Trk family","Cytochrome P450 2C19","Cytochrome P450 2C9"
,"STE protein kinase STE20 family","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C8","CAMK protein kinase MLCK family","Tyrosine protein kinase DDR family","Other protein kinase AUR fa
mily","TKL protein kinase MLK subfamily","Other protein kinase PEK subfamily","Other protein kinase HRI","STE protein kinase KHS subfamily","Other protein kinase PKR"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Receptor kinases","CYP3 family","CYP2 family: drug metabolising subset","STE: Homologs of yeast Sterile 7","Sterile 1
1","Sterile 20 kinases","CYP1 family","CAMK: Calcium/calmodulin-dependent protein kinases","TKL: Tyrosine kinase-like","Other protein kinases","TK: Tyrosine kinase","STE20 family","Myosin Light Chain 
Kinase (MLCK) family","Mixed Lineage Kinase (MLK) family","Wnk family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","PEK family","Receptor interacting protein kinase (RIP
K) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","KHS subfamily","IKK family","Aurora kinase (Aur) family","MLK subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) recepto
r family","Type XIV RTKs: RET","Src family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","PEK subfamily","Other PEK family kinases","Type VII RTKs: Neurotrophin receptor/Trk family","Type XV
I RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Transport of small molecules","Signal Transduction","Developmental Biology","Cell Cycle",Disease,Metabolism,"Metabolism of proteins","Cellular responses to external stimuli",Hemostasis,"Immune Syste
m","Extracellular matrix organization","Ion channel transport","Signaling by Receptor Tyrosine Kinases","Nervous system development",Mitotic,"Diseases of signal transduction by growth factor receptors
 and second messengers","Metabolism of lipids","Unfolded Protein Response (UPR)","Cellular responses to stress","Cell surface interactions at the vascular wall","Innate Immune System","Infectious dise
ase","Biological oxidations","Non-integrin membrane-ECM interactions","Stimuli-sensing channels","Signaling by VEGF","Axon guidance","Mitotic G1 phase and G1/S transition","Signaling by KIT in disease
","Biosynthesis of specialized proresolving mediators (SPMs)","PERK regulates gene expression","Response of EIF2AK1 (HRI) to heme deficiency","Toll-like Receptor Cascades","Leishmania infection","Sign
aling by NTRKs","Phase I - Functionalization of compounds","Oncogenic MAPK signaling","HIV Infection","M Phase","Influenza Infection","VEGFA-VEGFR2 Pathway","RET signaling","G1 Phase","Drug resistance
 of KIT mutants","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 4 (TLR4) Cascade","Leishmania parasite growth and survival","Signaling by NTRK3 (TRKC)","Cytochrome P450 - arranged by substrate
 type","Signaling by RAS mutants","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Mitotic Metaphase and Anaphase","NS1 Mediated Effects on Host Pathways","Cyclin D associated events in
 G1","Dasatinib-resistant KIT mutants","Biosynthesis of maresins","MyD88-independent TLR4 cascade","Anti-inflammatory response favouring Leishmania parasite infection","Activated NTRK3 signals through
 PI3K",Xenobiotics,"Signaling downstream of RAS mutants","Activation of TRKA receptors","The role of Nef in HIV-1 replication and disease pathogenesis","Mitotic Anaphase","Inhibition of PKR","Signalli
ng to ERKs","Biosynthesis of maresin-like SPMs","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated IL10 synthesis","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CY
P1A2","NGF-independant TRKA activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","Prolonged ERK activation eve
nts","IKK complex recruitment mediated by RIP1","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","ARMS-mediated activation"}

> <broad_targets>
{EIF2AK3,MYLK2}

> <broad_moa>
{"protein kinase inhibitor"}

> <synonyms>
{GSK2606414,1337531-36-8,1337531368,"GSK 2606414",GSK-2606414,CHEMBL2171124,C24H20F3N5O,Tube501,SCHEMBL868254,AOB3888,EX-A340,EXA340,SYN1201,HMS3653O10,HMS3743C19,BCP06992,BDBM50396534,MFCD25976926,NS
C781627,s7307,ZINC95550949,AKOS024458496,CCG-269247,CCG269247,CS-1428,CS1428,EK-,EK,T2614}

> <pdid>
PD010356

> <targets>
{PERK,"eIF-2AK1 (HRI)","eIF-2AK2 (PKR)","eIF-2AK3 (PERK)"}

> <classes>
{Apoptosis}

> <pubchem_cids>
{53469448}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 31 35  0  0  0  0            999 V2000
   -5.1639   -7.1162    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 C   0  0
   -3.2334   -8.8550    0.0000 C   0  0
   -1.7662   -9.1671    0.0000 C   0  0
   -0.7624   -8.0525    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2147    3.8589    0.0000 C   0  0
   -0.7532    5.2861    0.0000 N   0  0
   -1.6366    6.4985    0.0000 C   0  0
    0.7459    5.2880    0.0000 C   0  0
    1.7480    6.4042    0.0000 N   0  0
    3.2157    6.0944    0.0000 C   0  0
    3.6813    4.6685    0.0000 N   0  0
    2.6792    3.5523    0.0000 C   0  0
    3.1448    2.1264    0.0000 N   0  0
    1.2115    3.8621    0.0000 C   0  0
   -2.6928   -6.3138    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 13  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 20  1  0
 30 24  1  0
  6 31  2  0
 31  2  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15255

> <plate>
PLATE 001

> <well>
H9

> <supplier_cmpd_name>
GSK2656157

> <ctcr_id>
7881

> <supplier_cmpd_id>
T2654

> <smiles>
Cc1cccc(CC(=O)N2CCc3c(F)c(ccc23)c4cn(C)c5ncnc(N)c45)n1

> <pd_targets>
{EIF2AK1,EIF2AK3,CYP2C9,EIF2AK4,EIF2AK2,CYP3A4,RIPK1,MAP3K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family 3","Other protein kinase group","Cytochrome P450 family 2C","Cytochrome P450 family 3A","TKL protei
n kinase group","STE protein kinase group","Other protein kinase PEK family","Cytochrome P450 2C9","Cytochrome P450 3A4","TKL protein kinase RIPK family","STE protein kinase STE11 family","Other prote
in kinase HRI","Other protein kinase PEK subfamily","Other protein kinase GCN2 subfamily","Other protein kinase PKR","STE protein kinase MEKK2"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Receptor kinases","CYP2 family: drug metabolising subset","CYP3 family","STE: Homologs of yeast Sterile 7","Sterile 1
1","Sterile 20 kinases","Other protein kinases","TKL: Tyrosine kinase-like","STE11 family","PEK family","Receptor interacting protein kinase (RIPK) family","Other PEK family kinases","PEK subfamily","
GCN2 subfamily"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Metabolism of proteins",Metabolism,Disease,"Immune System","Cellular responses to stress","Unfolded Protein Response (UPR)","Biological oxidations","Infectio
us disease","Metabolism of lipids","Innate Immune System","Response of EIF2AK1 (HRI) to heme deficiency","PERK regulates gene expression","Phase I - Functionalization of compounds","Response of EIF2AK
4 (GCN2) to amino acid deficiency","Influenza Infection","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Cytochrome P450 - arranged by substrate type","NS1 M
ediated Effects on Host Pathways","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 4 (TLR4) Cascade",Xenobiotics,"Inhibition of PKR","Biosynthesis of maresins","MyD88-independent TLR4 cascade","
CYP2E1 reactions","Biosynthesis of maresin-like SPMs","TRIF(TICAM1)-mediated TLR4 signaling","IKK complex recruitment mediated by RIP1"}

> <broad_targets>
{}

> <broad_moa>
{"PERK inhibitor"}

> <synonyms>
{GSK2656157,1337532-29-2,1337532292,GSK-2656157,CHEMBL2441340,C23H21FN6O,SCHEMBL870782,"GSK 2656157",GTPL9544,"PERK inhibitor GSK2656157",EX-A439,EXA439,CHEBI:139047,HMS3652P16,HMS3747M09,HMS3868L13,A
OB87106,BCP09007,2448AH,BDBM50442166,MFCD27997885,s7033,ZINC961,T2654,S7033}

> <pdid>
PD012674

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{53469059}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 31 36  0  0  0  0            999 V2000
    2.4563  -10.5723    0.0000 O   0  0
    3.9371  -10.3328    0.0000 C   0  0
    4.4699   -8.9297    0.0000 N   0  0
    3.5235   -7.7682    0.0000 C   0  0
    3.9044   -6.3174    0.0000 S   0  0
    2.6429   -5.5074    0.0000 C   0  0
    2.4007   -4.0271    0.0000 C   0  0
    0.9977   -3.4965    0.0000 C   0  0
    0.7524   -2.0159    0.0000 N   0  0
   -0.6522   -1.4871    0.0000 C   0  0
   -1.8115   -2.4389    0.0000 O   0  0
   -0.8987    0.0000    0.0000 C   0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
   -0.1633   -4.4465    0.0000 C   0  0
    0.0789   -5.9268    0.0000 C   0  0
    1.4819   -6.4573    0.0000 C   0  0
    2.0260   -7.8542    0.0000 N   0  0
    4.8850  -11.4964    0.0000 C   0  0
    4.3546  -12.8995    0.0000 C   0  0
    5.3044  -14.0605    0.0000 C   0  0
    6.7847  -13.8184    0.0000 C   0  0
    7.3152  -12.4153    0.0000 C   0  0
    6.3654  -11.2544    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  0
 20 12  1  0
 16 21  1  0
 21 12  1  0
  8 22  2  0
 22 23  1  0
 23 24  2  0
 24  6  1  0
 24 25  1  0
 25  4  2  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15256

> <plate>
PLATE 001

> <well>
H10

> <supplier_cmpd_name>
NVP 231

> <ctcr_id>
8359

> <supplier_cmpd_id>
T1933

> <smiles>
O=C(Nc1sc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc2n1)c6ccccc6

> <pd_targets>
{CERK}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Ceramide turnover","Ceramide kinase"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Sphingolipid metabolism","Glycosphingolipid metabolism"}

> <broad_targets>
{CERK}

> <broad_moa>
{"ceramidase inhibitor"}

> <synonyms>
{NVP231,"NVP 231",362003-83-6,362003836,"362003 83 6","N-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide","N(2benzamido1,3benzothiazol6yl)adamantane1carboxamide","N (2 benzamido 1,3 benzot
hiazol 6 yl)adamantane 1 carboxamide",N-(2-(b,N(2(b,T1933,3960}

> <pdid>
PD003702

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4096211}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 30 32  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -3.8919   -5.2525    0.0000 Br  0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -1.2962   -3.7484    0.0000 O   0  0
   -6.4946   -3.7544    0.0000 O   0  0
   -7.7945   -3.0042    0.0000 C   0  0
   -9.0946   -3.7540    0.0000 C   0  0
   -9.0923   -5.2541    0.0000 C   0  0
  -10.3902   -6.0061    0.0000 C   0  0
  -11.6904   -5.2581    0.0000 C   0  0
  -12.9883   -6.0102    0.0000 F   0  0
  -11.6927   -3.7581    0.0000 C   0  0
  -10.3949   -3.0061    0.0000 C   0  0
  -10.3973   -1.5061    0.0000 F   0  0
   -3.9015    0.7475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 12  1  0
 18 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
 13 30  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15257

> <plate>
PLATE 001

> <well>
H11

> <supplier_cmpd_name>
PH797804

> <ctcr_id>
6015

> <supplier_cmpd_id>
T1974

> <smiles>
CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C

> <pd_targets>
{MAPK14,MAPK11,ROCK2,MAPK12}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","AGC protein kinase group","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","CMGC protein kinase p38 subfamily","AGC prote
in kinase ROCK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","Mitogen-activated protein kinases (MAP kinases)","DMPK family","p38 subfamily"
,"Rho kinase"}

> <pathway_reactome>
{"Immune System","Developmental Biology","Signal Transduction","Innate Immune System","Nervous system development","Signaling by Receptor Tyrosine Kinases","Toll-like Receptor Cascades","Axon guidance
","Signaling by NTRKs","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","Signaling by NTRK1 (TRKA)","MyD88 cascade initiated on plasma membrane","Sema4D in semaphorin signaling","Signal
ling to ERKs","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","Signalling to RAS","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","Activation o
f the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK11,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{PH-797804,PH797804,586379-66-0,586379660,"PH 797804",UNII-SI09I1V827,UNIISI09I1V827,UNII-GEL7GRJ3R6,UNIIGEL7GRJ3R6,GEL7GRJ3R6,CHEMBL1088751,CHEBI:82715,SI09I1V827,PHA-797804,PHA797804,1358027-80-1,13
58027801,3hll,Kinome_3761,Kinome3761,Kinome-3761,"Kinome 3761",cc-53,cc53,MLS006011016,C22H19BrF2N2O3,"rac-PH 797804","racPH 797804",GTPL7818,SCHEMBL2015676,DTXSID70207,T1974,S2726}

> <pdid>
PD004869

> <targets>
{"p38 MAPK",Autophagy}

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

> <pubchem_cids>
{22049997}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 31 33  0  0  1  0            999 V2000
   -4.5468    6.8759    0.0000 O   0  0
   -4.5738    5.3762    0.0000 C   0  0
   -5.8863    4.6501    0.0000 O   0  0
   -3.2882    4.6017    0.0000 C   0  0
   -3.3152    3.1011    0.0000 C   0  0
   -2.0297    2.3266    0.0000 C   0  0
   -2.0567    0.8260    0.0000 C   0  0
   -0.8100    0.0300    0.0000 C   0  0  1  0  0  0
   -0.7985   -1.4700    0.0000 C   0  0
   -0.8100    1.5100    0.0000 O   0  0
    0.5500    2.3600    0.0000 C   0  0
    0.5708    3.8599    0.0000 O   0  0
    1.9200    1.4500    0.0000 C   0  0  1  0  0  0
    0.3800    1.8800    0.0000 C   0  0
   -0.6100    0.6500    0.0000 C   0  0
    0.6400   -0.8800    0.0000 C   0  0  2  0  0  0
    1.9200    0.0000    0.0000 C   0  0  1  0  0  0
    3.0900   -1.0200    0.0000 C   0  0
    4.6300   -0.6600    0.0000 C   0  0
    5.2400    0.7200    0.0000 C   0  0
    4.6300    1.9300    0.0000 C   0  0
    3.1900    2.3600    0.0000 C   0  0
    6.7406    0.8138    0.0000 C   0  0
    7.5706   -0.4356    0.0000 O   0  0
    7.4084    2.1579    0.0000 O   0  0
    8.9054    2.2524    0.0000 C   0  0
    0.6493    0.7959    0.0000 C   0  0
   -0.6737    0.0889    0.0000 O   0  0
    0.6980    2.2959    0.0000 O   0  0
   -0.5754    3.0886    0.0000 C   0  0
   -1.9757    5.3277    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 13  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 17 27  1  1
 27 28  2  0
 27 29  1  0
 29 30  1  0
  4 31  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15258

> <plate>
PLATE 002

> <well>
A2

> <supplier_cmpd_name>
Pseudolaric Acid B

> <ctcr_id>
11460

> <supplier_cmpd_id>
T1922

> <smiles>
O=C(O)/C(=C/C=C/[C@@]1(C)OC(=O)[C@@]23CC[C@@H]1[C@]2(CCC(=CC3)C(=O)OC)C(=O)OC)/C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HSDB 8110",ZINC33953227,AKOS015897130,AC-6065,AC6065,3B1-008274,3B1008274,T1922,"Pseudolaric Acid B"}

> <pdid>
PD098564

> <targets>
{p38,Apoptosis,Autophagy,Ferroptosis,Fungal,HBV}

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

> <pubchem_cids>
{6436202}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 38 41  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    5.0460   -2.3579    0.0000 C   0  0
    6.2823   -1.5084    0.0000 C   0  0
    7.6962   -2.0093    0.0000 O   0  0
    5.8565   -0.0701    0.0000 N   0  0
    4.3570   -0.0307    0.0000 C   0  0
    3.4982    1.1992    0.0000 O   0  0
    4.9973   -3.8578    0.0000 C   0  0
    6.2559   -4.6520    0.0000 C   0  0
    5.8646   -6.1001    0.0000 N   0  0
    6.8071   -7.2647    0.0000 C   0  0
    8.2897   -7.0313    0.0000 C   0  0
    9.2338   -8.1979    0.0000 C   0  0
   10.7164   -7.9645    0.0000 S   0  0
   11.6605   -9.1312    0.0000 C   0  0
   11.1221  -10.5312    0.0000 N   0  0
   13.1423   -8.8979    0.0000 N   0  0
    4.3672   -6.1750    0.0000 C   0  0
    3.4207   -7.3387    0.0000 C   0  0
    1.9397   -7.1008    0.0000 C   0  0
    1.4052   -5.6993    0.0000 C   0  0
    2.3517   -4.5356    0.0000 C   0  0
    3.8327   -4.7735    0.0000 C   0  0
   16.9431   -3.0160    0.0000 C   0  0
   16.9431   -4.5160    0.0000 S   0  0
   16.9431   -6.0160    0.0000 O   0  0
   15.6438   -5.2655    0.0000 O   0  0
   18.2424   -5.2655    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 20 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 18  1  0
 33 28  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  2  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15259

> <plate>
PLATE 002

> <well>
A3

> <supplier_cmpd_name>
Ro 31-8220 Mesylate

> <ctcr_id>
2798

> <supplier_cmpd_id>
T6643

> <smiles>
Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4cn(CCCSC(N)=N)c5ccccc45.C[S](O)(=O)=O

> <pd_targets>
{PRKCA,HST2,HIPK1,TP53,SIRT1,SIRT2,RPS6KB1,PIM1,PRKCB,TBK1,RPS6KA3,GSK3B,MAPT,FTL,RPS6KA2,KMT2A,MEN1,PRKCD,PRKCE,PRKCG,PRKCH,PRKCI,PRKCQ,PRKCZ,PRKD1,PRKD3,MDH,SIRT3,RORC,ALD,PRKACA,CTRB1,FFP,MAP4K1,VR
K2,MAP3K8,VRK1,MAPK1,RECQL,HSD17B10,CYP3A4,TSHR,ALOX15,LEF,RPS6KA5}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Membrane receptor",Kinase,Eraser,Reader,Oxidoreductase,"Nuclear receptor",Transferase,Protease,"
Cytochrome P450","Family A G protein-coupled receptor","Protein Kinase","Histone deacetylase",Bromodomain,"Nuclear hormone receptor subfamily 1","Serine protease","Cysteine protease","Cytochrome P450 
family 3","Peptide receptor (family A GPCR)","Metallo protease","AGC protein kinase group","CMGC protein kinase group","HDAC class III","CAMK protein kinase group","Other protein kinase group","Nuclea
r hormone receptor subfamily 1 group F","STE protein kinase group","CK1 protein kinase group","Serine protease PA clan","Cysteine protease CA clan","Cytochrome P450 family 3A","Glycohormone receptor",
"Metallo protease MAE clan","AGC protein kinase PKC family","CMGC protein kinase DYRK family","AGC protein kinase RSK family","CAMK protein kinase PIM family","Other protein kinase IKK family","CMGC p
rotein kinase GSK family","Nuclear hormone receptor subfamily 1 group F member 3","AGC protein kinase PKA family","STE protein kinase STE20 family","STE protein kinase STE11 family","CK1 protein kinas
e VRK family","Serine protease S1A subfamily","CMGC protein kinase MAPK family","Cysteine protease C1A family","Cytochrome P450 3A4","Metallo protease M34 family","AGC protein kinase PKC alpha subfami
ly","CMGC protein kinase HIPK subfamily","AGC protein kinase p70 subfamily","AGC protein kinase RSK subfamily","STE protein kinase KHS subfamily","CMGC protein kinase ERK1","AGC protein kinase MSK sub
family"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Catalytic receptors","Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","AGC: Co
ntaining PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","3.5.1.- Histone deacetylases (HDACs)","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","1F. Ret
inoic acid-related orphans","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CK1: Casein kinase 1","CYP3 family","Glycoprotein hormone receptors",Lipoxygenases,"Protein kinase C (
PKC) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","RSK family","PIM family","Other protein kinases","Glycogen synthase kinase (GSK) family","Protein kinase A 
(PKA) family","STE20 family","Vaccina related kinase (VRK) family","STE-unique family","Mitogen-activated protein kinases (MAP kinases)","Delta subfamily","HIPK subfamily","p70 subfamily","Alpha subfa
mily","IKK family","RSK subfamily","GSK subfamily","KHS subfamily","ERK subfamily","MSK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Cell Cycle",Disease,"Immune System","Neuronal System","Vesicle-mediated transport",Metabolism,"Signaling by GPCR","RNA Polymerase II Transcrip
tion","Cell Cycle Checkpoints",Mitotic,"MTOR signalling","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Infectious disease","Transmission ac
ross Chemical Synapses","Membrane Trafficking","Cytokine Signaling in Immune system","Metabolism of vitamins and cofactors","Metabolism of amino acids and derivatives","Metabolism of lipids","GPCR dow
nstream signalling","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","M Phase","mTORC1-mediated signalling","FLT3 signaling in disease","Toll-like Receptor Cascades","SARS-CoV Infections"
,"Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Mitotic G2-G2/M phases","Signaling by Interleukins","Metabolism of water-soluble vitamins and 
cofactors","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Uptake and actions of bacterial toxins","G alpha (i) signalling ev
ents","Transcriptional Regulation by TP53","p53-Dependent G1/S DNA damage checkpoint","FOXO-mediated transcription","Mitotic Metaphase and Anaphase","Signaling by FLT3 ITD and TKD mutants","Mitotic Pr
ophase","Toll Like Receptor 4 (TLR4) Cascade","Toll Like Receptor 5 (TLR5) Cascade","SARS-CoV-1 Infection","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis",
"Transcriptional regulation by RUNX3","G2/M Transition","Interleukin-1 family signaling","Cobalamin (Cbl","vitamin B12) transport and metabolism","Biosynthesis of DHA-derived SPMs","Leishmania parasit
e growth and survival","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Visual phototransduction","Regulation of TP53 Activity","p53-Dependent G1 DNA Damage Response","Regul
ation of FOXO transcriptional activity by acetylation","Mitotic Anaphase","STAT5 activation downstream of FLT3 ITD mutants","Nuclear Envelope Breakdown","MyD88-independent TLR4 cascade","MyD88 cascade
 initiated on plasma membrane","SARS-CoV-1 Genome Replication and Transcription","Post NMDA receptor activation events","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"
,"RUNX3 Regulates Immune Response and Cell Migration","Centrosome maturation","Interleukin-1 signaling","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection",
"Biosynthesis of DPAn-3 SPMs","The phototransduction cascade","Regulation of TP53 Activity through Phosphorylation","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Depolymerisation of the N
uclear Lamina","TRIF(TICAM1)-mediated TLR4 signaling","MAP kinase activation","Replication of the SARS-CoV-1 genome","Activation of AMPK downstream of NMDARs","Loss of proteins required for interphase
 microtubule organization from the centrosome","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis 
of DPAn-3-derived protectins and resolvins",Inactivation,"recovery and regulation of the phototransduction cascade","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (N
E) Reformation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","CREB phosphorylation","ERK/MAPK ta
rgets","ERKs are inactivated"}

> <broad_targets>
{AKT1,GSK3B,LCK,MAPK1,MAPK11,MAPK12,MAPK14,MAPK8,PRKCA,ROCK1,RPS6KB1,SIRT1}

> <broad_moa>
{"PKC inhibitor"}

> <synonyms>
{"Ro 31-8220 mesylate","Ro 318220 mesylate",138489-18-6,138489186,"Bisindolylmaleimide IX mesylate","Ro 31-8220 (mesylate)","Ro 318220 (mesylate)","RO31-8220 mesylate","RO318220 mesylate","Bisindolylm
aleimide IX, Methanesulfonate",CHEMBL1591531,"InSolution&trade; Ro-31-8220","InSolution&trade; Ro318220",BMK1-D9,BMK1D9,"RO31-8220 methanesulfonate","RO318220 methanesulfonate",Ro?31-8220,Ro?318220,T6
643,"EMD 557520",2002,EI-283,"Ro 31-8220 Mesylate",557520}

> <pdid>
PD038906

> <targets>
{"Broad Spectrum Inhibitor",Ro-31-8220,PKC}

> <classes>
{}

> <pubchem_cids>
{11628205}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 30 33  0  0  1  0            999 V2000
   -1.2990   -2.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3000   -3.7500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.1130   -0.0905    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0  2  0  0  0
    2.5989   -0.0002    0.0000 C   0  0
    1.3015    2.2494    0.0000 C   0  0
    1.3019    0.7494    0.0000 N   0  0
    2.6012   -0.0002    0.0000 C   0  0
    0.0022    2.9989    0.0000 N   0  0
    6.6257    0.4635    0.0000 C   0  0
    7.5074   -0.7500    0.0000 N   0  0
    6.6257   -1.9635    0.0000 N   0  0
    9.0074   -0.7500    0.0000 C   0  0
    7.0884    1.8885    0.0000 C   0  0
    7.5517    3.3152    0.0000 N   0  0
   -3.8971    0.7500    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  5  1  0
 18 19  1  6
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
 20 23  1  0
 13 24  2  0
 24 25  1  0
 25 26  1  0
 26 12  2  0
 25 27  1  0
 24 28  1  0
 28 29  3  0
  3 30  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15260

> <plate>
PLATE 002

> <well>
A4

> <supplier_cmpd_name>
Lorlatinib

> <ctcr_id>
11907

> <supplier_cmpd_id>
T3061

> <smiles>
c1cc(cc2c1C(=O)N(C)Cc1c(c3cc(O[C@@H]2C)c(nc3)N)c(n(n1)C)C#N)F

> <pd_targets>
{LTK,FES,ALK,PTK2B,FRK,NTRK2,TNK2,NTRK1,NTRK3,FER,ROS1,PTK2,EML4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase Alk family","Tyrosine protein kinase Fer family","TKL protein kinase STKR family","Tyrosin
e protein kinase Fak family","Tyrosine protein kinase Src family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Sev family","TKL protein kinase STK
R Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) rec
eptor family","Fer family","Fak family","Src family","Type VII RTKs: Neurotrophin receptor/Trk family","Ack family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{"Developmental Biology","Immune System","Signal Transduction",Disease,"Nervous system development","Cytokine Signaling in Immune system","Intracellular signaling by second messengers","Signaling by R
eceptor Tyrosine Kinases","Infectious disease","Axon guidance","Signaling by Interleukins","PIP3 activates AKT signaling","Signaling by NTRKs","Signaling by SCF-KIT","Leishmania infection","Semaphorin
 interactions","Interleukin-2 family signaling","PTEN Regulation","Signaling by NTRK1 (TRKA)","Signaling by NTRK3 (TRKC)","Parasite infection","CRMPs in Sema3A signaling","Interleukin-2 signaling","Re
gulation of PTEN stability and activity","Activation of TRKA receptors","Signalling to ERKs","Activated NTRK3 signals through PI3K","Leishmania phagocytosis","NGF-independant TRKA activation","Prolong
ed ERK activation events","FCGR3A-mediated phagocytosis","ARMS-mediated activation"}

> <broad_targets>
{ALK,FES,ROS1}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{2641AH,Lorlatinib,1454846-35-5,1454846355,PF-06463922,PF06463922,Loratinib,Lorbrena,UNII-OSP71S83EU,UNIIOSP71S83EU,"PF 06463922",OSP71S83EU,CHEMBL3286830,C21H19FN6O2,"Lorlatinib (PF-06463922)","Lorla
tinib (PF06463922)","1454846-35-5 (free base)","1454846355 (free base)",MFCD28144520,lorlatinibum,Lorviqua,PF-,PF,T3061}

> <pdid>
PD013003

> <targets>
{ALK,"ALK (L1196M)",ROS1,"LTK (TYK1)",Apoptosis,ROS}

> <classes>
{Angiogenesis,Immunology/Inflammation,Tyrosine Kinase/Adaptors,Tyrosine Kinase/Adaptors,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71731823}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 27 30  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -4.7489    7.2530    0.0000 C   0  0
   -6.2483    7.2947    0.0000 C   0  0
   -6.9619    8.6141    0.0000 F   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.3205    4.6976    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 N   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 12 20  2  0
 20 21  1  0
 21 10  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15261

> <plate>
PLATE 002

> <well>
A5

> <supplier_cmpd_name>
SB203580

> <ctcr_id>
4877

> <supplier_cmpd_id>
T1764

> <smiles>
C[S](=O)c1ccc(cc1)c2[nH]c(c3ccc(F)cc3)c(n2)c4ccncc4

> <pd_targets>
{TNNI3K,GSK3B,RPS6KA6,MAPK14,MAPK11,MAPK12,MAPK13,TGFBR1,ACVR1B,LCK,TYK2,NLK,KMT2A,MEN1,HSD17B10,CSNK1A1,RAF1,MAPK9,EGFR,CYP2D6,TTK,RIPK2,GAK,CSNK1D,BRAF,MAP2K1,MAP2K2,CYP1A2,CYP3A4,HTR4,FRK,MAPK10,ST
K36,PTK6,SLK,TNIK,CDC42BPG,CDPK1,TXK,CDC42BPB,MAPK-1,RPS6KA1,EPHA6,SRC,MAPK1,STK32B,LEF,ERBB4,ALDH1A1,EPHB2,CSNK1E,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCI,PRKCQ,PRKCZ,PRKD1,PRKD3,CYP2C9,CYP2C19,MAPK
8,MAP4K4,MET,CIT,COQ8B,TGFBR2,PTGS1,ABL1,SIK2,KDM4E,SIK3,STK32A,ALOX5,TEK,DDR2,P2RX7,DDR1,ALOX15,HPGD,MAP2K5,FLT4,MAP3K20,CSNK1A1L,CDC42BPA,GCGR,PRKACA,PRKACB,PRKACG,TSHR,MINK1,BMPR1B,PIP5K1C,PRKD2,EP
HB6,TBXAS1,PDE5A,ADORA1,ADORA2A,CHRM1,ERBB2,TYR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Ion channel","Unclassified protein",Kinase,Reader,Oxidoreductase,"Cytochrome P450","Family A G protein-coupled receptor",Protease,Eraser,"Ligand-gat
ed ion channel","Family B G protein-coupled receptor",Transferase,Phosphodiesterase,"Protein Kinase",Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Small
 molecule receptor (family A GPCR)","Metallo protease","Lysine demethylase","P2X receptor","Peptide receptor (family B GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 5","Phosphodies
terase 5","TKL protein kinase group","CMGC protein kinase group","AGC protein kinase group","TK protein kinase group","CK1 protein kinase group","Cytochrome P450 family 2D","Other protein kinase group
","STE protein kinase group","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 2C","Atypical protein kinase group","CAMK 
protein kinase group","Jumonji domain-containing","Glucagon-like receptor","Glycohormone receptor","Cytochrome P450 family 5A","Phosphodiesterase 5A","Nucleotide-like receptor (family A GPCR)","TKL pr
otein kinase MLK family","CMGC protein kinase GSK family","AGC protein kinase RSK family","CMGC protein kinase MAPK family","TKL protein kinase STKR family","Tyrosine protein kinase Src family","Tyros
ine protein kinase JakA family","CK1 protein kinase CK1 family","TKL protein kinase RAF family","Tyrosine protein kinase EGFR family","Cytochrome P450 2D6","Other protein kinase TTK family","TKL prote
in kinase RIPK family","Other protein kinase NAK family","STE protein kinase STE7 family","Cytochrome P450 1A1","Cytochrome P450 3A4","Serotonin receptor","Other protein kinase ULK family","STE protei
n kinase STE20 family","AGC protein kinase DMPK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Eph family","AGC protein kinase YANK family","Metallo protease M34 family","AGC pr
otein kinase PKC family","Cytochrome P450 2C9","Cytochrome P450 2C19","Tyrosine protein kinase Met family","Atypical protein kinase ABC1 family","Tyrosine protein kinase Abl family","CAMK protein kina
se CAMK1 family","Tyrosine protein kinase Tie family","Tyrosine protein kinase DDR family","Tyrosine protein kinase VEGFR family","Glucagon receptor","AGC protein kinase PKA family","CAMK protein kina
se PKD family","Cytochrome P450 5A1","Adenosine receptor","Acetylcholine receptor","TKL protein kinase HH498 subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase p38 subfamily","TKL prot
ein kinase STKR Type 1 subfamily","CMGC protein kinase nmo subfamily","CMGC protein kinase JNK subfamily","STE protein kinase SLK subfamily","STE protein kinase MSN subfamily","AGC protein kinase GEK 
subfamily","CMGC protein kinase ERK1","AGC protein kinase PKC alpha subfamily","AGC protein kinase CRIK subfamily","Atypical protein kinase ABC1-A subfamily","TKL protein kinase STKR Type 2 subfamily"
,"CAMK protein kinase QIK subfamily","TKL protein kinase MLK subfamily","CK1 protein kinase CK1-a"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Ligand-gated ion cha
nnels","Cyclic nucleotide turnover/signalling","1.-.-.- Oxidoreductases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase
 1","CYP2 family: drug metabolising subset","CYP1 family","CYP3 family","5-Hydroxytryptamine receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",Atypical,Cyclooxygenase,"CA
MK: Calcium/calmodulin-dependent protein kinases","1.14.11.- Histone demethylases",Lipoxygenases,"P2X receptors","Prostaglandin synthases","Glucagon receptor family","Glycoprotein hormone receptors","
Lipid modifying kinases",CYP5,"CYP7 and CYP8 families",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Adenosine receptors","Acetylcholine receptors (muscarinic)","TKL: Tyrosine kinase-like","Gly
cogen synthase kinase (GSK) family","RSK family","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","Other protein kinases","STE20 family","DMPK fam
ily","YANK family","STE7 family","ABC1 family","CAMK-like (CAMKL) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Protein kinase D (PKD) family","Mixed Lineage Kinas
e (MLK) family","GSK subfamily","RSK subfamily","p38 subfamily","Receptor serine/threonine kinase (RSTK) family","Non-receptor tyrosine kinases (nRTKs)","nmo subfamily","RAF family","JNK subfamily","R
eceptor tyrosine kinases (RTKs)","TTK family","Receptor interacting protein kinase (RIPK) family","Numb-associated kinase (NAK) family","Unc-51-like kinase (ULK) family","SLK subfamily","MSN subfamily
","GEK subfamily","ERK subfamily","Other DMPK family kinases","ABC1-B subfamily","QIK subfamily","HH498 subfamily","Type I receptor serine/threonine kinases","Src family","Janus kinase (JakA) family",
"Type I RTKs: ErbB (epidermal growth factor) receptor family","Tec family","Type XIII RTKs: Ephrin receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type II receptor seri
ne/threonine kinases","Abl family","Type XII RTKs: TIE family of angiopoietin receptors","Type XVI RTKs: DDR (collagen receptor) family","Type IV RTKs: VEGF (vascular endothelial growth factor) recept
or family","MLK subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Immune System","Developmental Biology","Signal Transduction",Metabolism,"Vesicle-mediated transport","Cell Cycle","Cellular responses to external stimuli","Extracellular ma
trix organization",Hemostasis,"Infectious disease","Transmission across Chemical Synapses","Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Si
gnaling by NODAL","Cytokine Signaling in Immune system","Signaling by WNT","Metabolism of amino acids and derivatives","MAPK family signaling cascades","Signaling by GPCR","Biological oxidations","Sig
naling by Receptor Tyrosine Kinases","Membrane Trafficking",Mitotic,"Metabolism of lipids","Intracellular signaling by second messengers","Cellular responses to stress","Nervous system development","S
ignaling by Rho GTPases","Non-integrin membrane-ECM interactions","Signaling by TGFB family members","Platelet homeostasis","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal tr
ansmission","Toll-like Receptor Cascades","Signaling by TGF-beta Receptor Complex in Cancer","Regulation of signaling by NODAL","HIV Infection","Interferon Signaling","Beta-catenin independent WNT sig
naling","Branched-chain amino acid catabolism","Signaling by WNT in cancer","MAPK1/MAPK3 signaling","GPCR downstream signalling","Phase I - Functionalization of compounds","Signaling by NTRKs","trans-
Golgi Network Vesicle Budding","Mitotic G2-G2/M phases","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","PIP3 activates AKT signaling","Mitotic G1 phase and G1/S tra
nsition","Cellular Senescence","Fc epsilon receptor (FCERI) signaling","Axon guidance","Uptake and actions of bacterial toxins","RHO GTPase Effectors","Fatty acid metabolism","Signaling by VEGF","Sign
aling by BMP","Sphingolipid metabolism","Nitric oxide stimulates guanylate cyclase","GPCR ligand binding","Melanin biosynthesis","SARS-CoV-1 Infection","Activation of NMDA receptors and postsynaptic e
vents","Toll Like Receptor 5 (TLR5) Cascade","Loss of Function of SMAD2/3 in Cancer","Host Interactions of HIV factors","Interferon alpha/beta signaling","Ca2+ pathway","Signaling by AMER1 mutants","R
AF/MAP kinase cascade","G alpha (q) signalling events","Cytochrome P450 - arranged by substrate type","Signaling by NTRK1 (TRKA)","Golgi Associated Vesicle Biogenesis","G2/M Transition","Biosynthesis 
of DHA-derived SPMs","Leishmania parasite growth and survival","PTEN Regulation","G1 Phase","Oxidative Stress Induced Senescence","FCERI mediated Ca+2 mobilization","EPH-Ephrin signaling","Uptake and 
function of anthrax toxins","Ethanol oxidation","Semaphorin interactions","RHO GTPases activate CIT","Arachidonic acid metabolism","Parasite infection","Biosynthesis of DPA-derived SPMs","Cell recruit
ment (pro-inflammatory response)","VEGF ligand-receptor interactions","Sphingolipid de novo biosynthesis","cGMP effects","Class A/1 (Rhodopsin-like receptors)","SARS-CoV-1 Genome Replication and Trans
cription","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","SMAD2/3 Phosphorylation Motif Mutants in Cancer","The role of Nef in HIV-1 replication and disease pathog
enesis","Regulation of IFNA signaling","Truncations of AMER1 destabilize the destruction complex","Negative regulation of MAPK pathway","Gastrin-CREB signalling pathway via PKC and MAPK",Xenobiotics,"
Signalling to ERKs","Centrosome maturation","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of PTEN stability and activity","Cyclin D associ
ated events in G1","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","Sema4D in semaphorin signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Leishmania phagocyt
osis","Biosynthesis of DPAn-3 SPMs","Purinergic signaling in leishmaniasis infection","Biosynthesis of D-series resolvins","Signalling to ERK5","VEGF binds to VEGFR leading to receptor dimerization","
SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion",Eicosanoids,"Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Replication of the SARS-CoV-1 genome","CREB1 p
hosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Neg
ative feedback regulation of MAPK pathway","EGFR Transactivation by Gastrin","CYP2E1 reactions","Signalling to RAS","Loss of proteins required for interphase microtubule organization from the centroso
me","Prolonged ERK activation events","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","
Long-term potentiation","Sema4D mediated inhibition of cell attachment and migration","FCGR3A-mediated phagocytosis","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derive
d protectins and resolvins","Adenosine P1 receptors","Muscarinic acetylcholine receptors","Sema4D induced cell migration and growth-cone collapse","RSK activation","MAPK targets/ Nuclear events mediat
ed by MAP kinases","Nef Mediated CD4 Down-regulation","p38MAPK events","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mitotic centrosomes","ARMS-mediated activation","Frs2-mediated ac
tivation","Activation of the AP-1 family of transcription factors","CREB phosphorylation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AKT1,ALOX5,CHEK1,CYP2D6,CYP3A4,GAK,GSK3B,LCK,MAPK1,MAPK10,MAPK11,MAPK12,MAPK14,MAPK8,MAPK9,PRKCA,RAF1,RIPK2,ROCK1,RPS6KB1,SGK1,SRC,TNF}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{B20358,152121-47-6,152121476,"SB 203580",SB-203580,SB203580,4-(4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl)pyridine,4(4(4fluorophenyl)2(4methylsulfinylphenyl)1Himidazol5yl)pyridine
,4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole,4(4Fluorophenyl)2(4methylsulfinylphenyl)5(4pyridyl)1Himidazole,"RWJ 64809",4-(4-Fluorophenyl)-2-(4-(methylsulfinyl)ph,4(4Fluor
ophenyl)2(4(methylsulfinyl)ph,"EMD 559389",S1076,EI-286,559389}

> <pdid>
PD004782

> <targets>
{"p38 MAPK","P38 MAPK"}

> <classes>
{}

> <pubchem_cids>
{176155}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 35 37  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    3.9051    0.7424    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 O   0  0
    7.7815  -10.5187    0.0000 N   0  0
    7.7794  -12.0195    0.0000 S   0  0
    9.0769  -12.7722    0.0000 O   0  0
    7.7766  -13.5195    0.0000 O   0  0
    6.4791  -12.7673    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 21 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15262

> <plate>
PLATE 002

> <well>
A6

> <supplier_cmpd_name>
Selexipag

> <ctcr_id>
11209

> <supplier_cmpd_id>
T3216

> <smiles>
CC(C)N(CCCCOCC(=O)NS(=O)(=O)C)c1cnc(c(n1)c1ccccc1)c1ccccc1

> <pd_targets>
{PTGIR,PTGDR}

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

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

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

> <broad_targets>
{PTGIR}

> <broad_moa>
{"IP1 prostacyclin receptor agonist","platelet aggregation inhibitor"}

> <synonyms>
{Selexipag,475086-01-2,475086012,NS-304,NS304,Uptravi,ACT-293987,ACT293987,"NS 304",UNII-5EXC0E384L,UNII5EXC0E384L,"ACT 293987",5EXC0E384L,NS-304;ACT-293987,NS304;ACT293987,"Selexipag (USAN:INN)","Upt
ravi (TN)",NS-304(Selexipag),NS304(Selexipag),Selexipag(NS-304),Selexipag(NS304),"Selexipag (JAN/USAN/INN)",SCHEMBL674122,CHEMB,T3216}

> <pdid>
PD008958

> <targets>
{Prostacyclin receptor,Prostaglandin Receptor}

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

> <pubchem_cids>
{9913767}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 34 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Cl  0  0
   -7.7884   -1.5181    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 C   0  0
   -1.6226   -6.5037    0.0000 C   0  0
   -3.1149   -6.3519    0.0000 O   0  0
   -1.0080   -7.8729    0.0000 N   0  0
   -1.8857   -9.0903    0.0000 C   0  0  2  0  0  0
   -3.3785   -8.9354    0.0000 C   0  0
   -3.9912   -7.5662    0.0000 O   0  0
   -1.2711  -10.4596    0.0000 C   0  0
   -2.1465  -11.6776    0.0000 C   0  0
   -1.5295  -13.0448    0.0000 C   0  0
   -0.0369  -13.1940    0.0000 C   0  0
    0.8386  -11.9761    0.0000 C   0  0
    0.2215  -10.6089    0.0000 C   0  0
    2.3311  -12.1253    0.0000 Cl  0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 10 14  1  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
 19 33  1  0
 33 34  1  0
 34 17  2  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15263

> <plate>
PLATE 002

> <well>
A7

> <supplier_cmpd_name>
VX-11e

> <ctcr_id>
11476

> <supplier_cmpd_id>
T3166

> <smiles>
Cc1cnc(Nc2ccc(cc2Cl)F)nc1c1cc(C(=O)N[C@H](CO)c2cccc(c2)Cl)[nH]c1

> <pd_targets>
{CDK2,AURKA,MAPK1,FLT3,MAP3K7,MAPK10,ROCK1,MAPK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","Other protein kinase group","TK protein kinase group","TKL protein kinase group","AGC protein kinase group","CMGC protein kinase CDK family
","Other protein kinase AUR family","CMGC protein kinase MAPK family","Tyrosine protein kinase PDGFR family","TKL protein kinase MLK family","AGC protein kinase DMPK family","CMGC protein kinase CDC2 
subfamily","CMGC protein kinase ERK1","TKL protein kinase TAK1 subfamily","CMGC protein kinase JNK subfamily","AGC protein kinase ROCK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","Cyclin-dependent kinase (CD
K) family","Other protein kinases","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","DMPK family","CDK1 subfamily","Aurora kinase (Aur) family","ERK 
subfamily","Receptor tyrosine kinases (RTKs)","Mixed Lineage Kinase (MLK) family","JNK subfamily","Rho kinase","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","TAK1 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Signal Transduction","Developmental Biology","RNA Polymerase II Transcription","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Nerv
ous system development","Generic Transcription Pathway","Toll-like Receptor Cascades","Signaling by Insulin receptor","Axon guidance","Transcriptional Regulation by TP53","Toll Like Receptor 5 (TLR5) 
Cascade","Insulin receptor signalling cascade","Toll Like Receptor 4 (TLR4) Cascade","Semaphorin interactions","Regulation of TP53 Activity","MyD88 cascade initiated on plasma membrane","IRS-mediated 
signalling","MyD88-independent TLR4 cascade","Sema4D in semaphorin signaling","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosphorylation","MAP kinase activati
on","PI3K Cascade","TRIF(TICAM1)-mediated TLR4 signaling","Sema4D induced cell migration and growth-cone collapse","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinase
s","TRAF6-mediated induction of TAK1 complex within TLR4 complex","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","ERKs are inactivated"}

> <broad_targets>
{MAPK1}

> <broad_moa>
{"MAP kinase inhibitor"}

> <synonyms>
{X11,VX-11e,VX11e,896720-20-0,896720200,VTX-11e,VTX11e,"VX 11e",NCGC00242487,Vertex-11e,Vertex11e,"TCS ERK 11e","pyrimidylpyrrole, 11e",C24H20Cl2FN5O2,CHEMBL583042,GTPL9375,SCHEMBL15859235,"VX-11e(TCS
 ERK 11e)","VX11e(TCS ERK 11e)",BDBM35657,CHEBI:95049,AOB6429,DTXSID00469774,EX-A1570,EXA1570,4157AH,s7709,ZINC3588,T3166}

> <pdid>
PD012648

> <targets>
{ERK,"Aurora A",CDK2,ERK2,FLT3,GSK-3}

> <classes>
{"Cell Cycle/Checkpoint","PI3K/Akt/mTOR signaling",Angiogenesis,MAPK,Chromatin/Epigenetic,"Stem Cells","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{11634725}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 24 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 N   0  0
    3.9021   -3.7404    0.0000 C   0  0
    2.6004   -2.9949    0.0000 N   0  0
    5.1977   -2.9829    0.0000 N   0  0
    5.1903   -1.4820    0.0000 C   0  0
    6.4841   -0.7230    0.0000 C   0  0
    6.4738    0.7770    0.0000 C   0  0
    5.1696    1.5180    0.0000 C   0  0
    3.8757    0.7590    0.0000 C   0  0
    3.8861   -0.7410    0.0000 C   0  0
    2.5716    1.5000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.6029   -2.9978    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15264

> <plate>
PLATE 002

> <well>
A8

> <supplier_cmpd_name>
DB07268

> <ctcr_id>
13465

> <supplier_cmpd_id>
T3200

> <smiles>
c1cccc(c1Nc1ccnc(n1)Nc1cccc(c1)O)C(=O)N

> <pd_targets>
{MAPK8,AKT1,CHEK1,PLK1,CSNK2A1,CSNK2A2,CSNK2B,PAK4,MAP2K1,CDK2,MAPK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","AGC protein kinase group","CAMK protein kinase group","Other protein kinase group","STE protein kinase group","CMGC protein kinase MAPK fam
ily","AGC protein kinase AKT family","CAMK protein kinase CAMK1 family","Other protein kinase PLK family","Other protein kinase CK2 family","STE protein kinase STE20 family","STE protein kinase STE7 f
amily","CMGC protein kinase CDK family","CMGC protein kinase JNK subfamily","CAMK protein kinase CHK1 subfamily","STE protein kinase PAKB subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein 
kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kin
ases","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Mitogen-activated protein kinases (MAP kinases)","Akt (Protein kinase B","PKB) family","CAMK-like (CAMKL)
 family","Other protein kinases","STE20 family","STE7 family","Cyclin-dependent kinase (CDK) family","JNK subfamily","CHK1 subfamily","Polo-like kinase (PLK) family","PAKB subfamily","CDK1 subfamily",
"ERK subfamily"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","DNA Repair","Cell Cycle","Developmental Biology","Signal Transduction","Innate Immune System","RNA Polymerase II Transcription","DNA Double-Strand B
reak Repair",Mitotic,"Nervous system development","Signaling by Receptor Tyrosine Kinases","Toll-like Receptor Cascades","Generic Transcription Pathway","Homology Directed Repair","Mitotic G2-G2/M pha
ses","Axon guidance","Signaling by NTRKs","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G2/M
 Transition","Signaling by ROBO receptors","Signaling by NTRK1 (TRKA)","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Centroso
me maturation","Activation of RAC1","Signalling to ERKs","MAP kinase activation","Regulation of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Loss of proteins required
 for interphase microtubule organization from the centrosome","Prolonged ERK activation events","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Presynaptic pha
se of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes","Frs2-mediated activation","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","ERKs ar
e inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DB07268,929007-72-7,929007727,DB-07268,2-((2-((3-HYDROXYPHENYL)AMINO)PYRIMIDIN-4-YL)AMINO)BENZAMIDE,2((2((3HYDROXYPHENYL)AMINO)PYRIMIDIN4YL)AMINO)BENZAMIDE,2-((2-((3-Hydroxyphenyl)amino)pyrimidin-4-y
l)amino)benzamide,2((2((3Hydroxyphenyl)amino)pyrimidin4yl)amino)benzamide,UNII-MU563H6ION,UNIIMU563H6ION,MU563H6ION,CHEBI:40332,4-(2-carbamoylanilino)-2-(3-hydroxyanilino)pyrimidine,4(2carbamoylanilin
o)2(3hydroxyanilino)pyrimidine,2-(,2(,T3200}

> <pdid>
PD005400

> <targets>
{JNK1}

> <classes>
{MAPK}

> <pubchem_cids>
{16058637}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 43 51  0  0  1  0            999 V2000
   -4.6251    3.1704    0.0000 C   0  0
   -4.1487    2.2911    0.0000 O   0  0
   -2.6500    2.2500    0.0000 C   0  0  2  0  0  0
   -1.8100    3.5000    0.0000 C   0  0  1  0  0  0
   -0.2400    3.5200    0.0000 C   0  0
    0.5000    2.1800    0.0000 C   0  0  1  0  0  0
   -1.0600    2.1800    0.0000 O   0  0
   -1.8300    0.9300    0.0000 C   0  0  1  0  0  0
   -3.1401    0.1996    0.0000 C   0  0
   -0.9800   -0.7800    0.0000 N   0  0
   -2.1300   -1.4600    0.0000 C   0  0
   -3.3200   -0.7600    0.0000 C   0  0
   -4.5500   -1.4800    0.0000 C   0  0
   -4.5800   -2.7700    0.0000 C   0  0
   -3.3400   -3.4700    0.0000 C   0  0
   -2.1300   -2.7900    0.0000 C   0  0
    0.2400   -2.7700    0.0000 C   0  0
    1.4300   -3.4700    0.0000 C   0  0
    1.7600   -4.9700    0.0000 C   0  0
    3.2600   -5.0800    0.0000 N   0  0
    3.8500   -3.6300    0.0000 C   0  0
    5.2941   -3.2244    0.0000 O   0  0
    2.6600   -2.7500    0.0000 C   0  0
    2.6800   -1.4600    0.0000 C   0  0
    3.7900    0.5600    0.0000 C   0  0
    4.9600    1.2800    0.0000 C   0  0
    4.9600    2.6300    0.0000 C   0  0
    3.8100    3.2900    0.0000 C   0  0
    2.6400    2.5900    0.0000 C   0  0
    2.6400    1.2400    0.0000 C   0  0
    1.4900    0.5400    0.0000 N   0  0
    1.4500   -0.7600    0.0000 C   0  0
    0.2400   -1.4400    0.0000 C   0  0
   -2.5435    4.8102    0.0000 N   0  0
   -1.7763    6.0991    0.0000 C   0  0
   -4.0442    4.8306    0.0000 C   0  0
   -4.5556    3.9713    0.0000 O   0  0
   -4.7776    6.1400    0.0000 C   0  0
   -6.2775    6.1627    0.0000 C   0  0
   -7.0079    7.4728    0.0000 C   0  0
   -6.2384    8.7604    0.0000 C   0  0
   -4.7386    8.7379    0.0000 C   0  0
   -4.0082    7.4277    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 18  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 31  6  1  0
 31 32  1  0
 32 24  1  0
 32 33  2  0
 33 10  1  0
 33 17  1  0
  4 34  1  6
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15265

> <plate>
PLATE 002

> <well>
A9

> <supplier_cmpd_name>
Midostaurin

> <ctcr_id>
6387

> <supplier_cmpd_id>
T3211

> <smiles>
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9

> <pd_targets>
{FLT3,DYRK1A,PDPK1,MAPK9,PHKG1,PIP5K1A,TYRO3,WEE1,STK25,ZAP70,PRKACB,PTK2B,CSK,TEK,NTRK2,NTRK3,EGFR,NUAK1,AURKA,PDGFRB,PIM2,AXL,MARK2,MARK4,MET,CAMK2B,CAMKK2,STK16,HIPK3,PRKCD,PRKCE,PRKD2,PRKD3,RET,FG
FR1,FGFR2,JAK3,MAPK10,KIT,SRPK2,TSSK1B,FYN,GAK,ALK,DDR1,AKT2,LCK,LTK,LYN,LRRK2,TIE1,TNK2,NTRK1,PDGFRA,PIM1,PIM3,CAMK1D,CAMK1G,CAMKK1,PKN1,PLK4,PRKG2,EIF2AK2,GSK3B,MAPK8,MAP2K3,EIF2AK4,HCK,MAP3K9,CSF1R
,PAK1,PAK2,FRK,SRC,RPS6KA1,RPS6KA3,RPS6KA4,RPS6KA5,MAP4K2,MINK1,PRPF4B,RIOK2,DAPK3,GSK3A,IKBKE,MARK3,AAK1,ABL1,STK4,MAP3K11,ROCK1,ULK3,STK3,CHEK1,CLK2,CLK4,SLK,SIK1,FLT1,ROS1,ERN1,GRK1,GRK4,HIPK4,MAP3
K13,MAP3K3,SIK2,PRKAA1,DMPK,LATS2,STK10,RPS6KB1,JAK1,RIOK3,SRPK1,TNK1,PRKAA2,AKT1,AKT3,LATS1,STK17A,SGK3,FLT4,PAK3,PRKX,CLK1,CLK3,PHKG2,BRSK1,MAP4K4,MAP4K5,MAP2K6,MERTK,CAMK2G,PKN2,PRKCQ,FER,PRKG1,RPS
6KA6,YES1,PIP4K2B,PIK3CA,MAP4K1,MAP4K3,AURKB,BMP2K,BLK,MAP2K4,CSNK2A1,STK17B,TYK2,STK11,IRAK3,CDK19,AURKC,CILK1,EPHB6,CHUK,ROCK2,SRPK3,TBK1,TNKS2,TTK,MELK,CAMK1,NUAK2,FGFR3,RPS6KA2,PIK3C2G,PRKCA,MAP3K
7,STK32A,MYLK4,TNIK,PRKACA,MARK1,JAK2,RIOK1,DYRK1B,MYLK,FGR,HIPK2,HUNK,KDR,CAMK2A,SYK,PRKCH,STK33,MYLK3,DAPK2,MKNK2,BRSK2,MAST1,GRK7,MAP3K2,SIK3,MAP3K19,CAMK2D,TUBA1A,MAP3K10,ERBB4,PIK3C2B,DSTYK,CDPK1
,DAPK1,IKBKB,PRKCB,PRKCG,PRKCI,PRKCZ,PRKD1,PRKACG}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Structural protein",Kinase,Transferase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","AGC protein kinase group","CAMK protein kinase group","Ot
her protein kinase group","STE protein kinase group","TKL protein kinase group","Atypical protein kinase group","Tyrosine protein kinase PDGFR family","CMGC protein kinase DYRK family","AGC protein ki
nase PDK1 subfamily","CMGC protein kinase MAPK family","CAMK protein kinase PHk family","Tyrosine protein kinase Axl family","Other protein kinase WEE family","STE protein kinase STE20 family","Tyrosi
ne protein kinase Syk family","AGC protein kinase PKA family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Csk family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Tr
k family","Tyrosine protein kinase EGFR family","CAMK protein kinase CAMK1 family","Other protein kinase AUR family","CAMK protein kinase PIM family","Tyrosine protein kinase Met family","CAMK protein
 kinase CAMK2 family","Other protein kinase CAMKK family","Other protein kinase NAK family","AGC protein kinase PKC family","CAMK protein kinase PKD family","Tyrosine protein kinase Ret family","Tyros
ine protein kinase FGFR family","Tyrosine protein kinase JakA family","CMGC protein kinase SRPK family","CAMK protein kinase TSSK family","Tyrosine protein kinase Src family","TKL protein kinase STKR 
family","Tyrosine protein kinase DDR family","AGC protein kinase AKT family","Tyrosine protein kinase Alk family","TKL protein kinase LRRK family","Tyrosine protein kinase Ack family","AGC protein kin
ase PKN family","Other protein kinase PLK family","AGC protein kinase PKG family","Other protein kinase PEK family","CMGC protein kinase GSK family","STE protein kinase STE7 family","TKL protein kinas
e MLK family","AGC protein kinase RSK family","Atypical protein kinase RIO family","CAMK protein kinase DAPK family","Tyrosine protein kinase Abl family","AGC protein kinase DMPK family","Other protei
n kinase ULK family","CMGC protein kinase CLK family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Sev family","AGC protein kinase GRK family","STE protein kinase STE11 family","AGC
 protein kinase NDR family","AGC protein kinase SGK family","Tyrosine protein kinase Fer family","Other protein kinase CK2 family","TKL protein kinase IRAK family","CMGC protein kinase CDK family","CM
GC protein kinase RCK family","Other protein kinase IKK family","Other protein kinase TTK family","AGC protein kinase YANK family","CAMK protein kinase MLCK family","CAMK protein kinase unique family"
,"CAMK protein kinase MAPKAPK family","AGC protein kinase MAST family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase JNK subfamily","STE protein kinase YSK subfamily","CAMK protein kinase
 NuaK subfamily","CAMK protein kinase MARK subfamily","Other protein kinase Meta subfamily","CMGC protein kinase HIPK subfamily","AGC protein kinase PKC delta subfamily","AGC protein kinase PKC eta su
bfamily","Tyrosine protein kinase SrcA","TKL protein kinase STKR Type 1 subfamily","Other protein kinase PKR","Other protein kinase GCN2 subfamily","TKL protein kinase MLK subfamily","STE protein kina
se PAKA subfamily","AGC protein kinase RSK subfamily","AGC protein kinase MSK subfamily","STE protein kinase KHS subfamily","STE protein kinase MSN subfamily","Atypical protein kinase RIO2 subfamily",
"STE protein kinase MST subfamily","AGC protein kinase ROCK subfamily","CAMK protein kinase CHK1 subfamily","STE protein kinase SLK subfamily","CAMK protein kinase QIK subfamily","AGC protein kinase G
RK subfamily","TKL protein kinase LZK subfamily","STE protein kinase MEKK2","CAMK protein kinase AMPK subfamily","AGC protein kinase GEK subfamily","AGC protein kinase p70 subfamily","Atypical protein
 kinase RIO3 subfamily","CAMK protein kinase BRSK subfamily","CAMK protein kinase LKB subfamily","CMGC protein kinase CDK8 subfamily","CMGC protein kinase MAK","CAMK protein kinase MELK subfamily","AG
C protein kinase PKC alpha subfamily","TKL protein kinase TAK1 subfamily","Atypical protein kinase RIO1 subfamily","CAMK protein kinase MNK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Kinases (EC 2.7.x.x)","Poly ADP-ribose polymerases",Tubulins,"Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: 
Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",Atypical,"TK: Tyr
osine kinase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","PDK1 family","Mitogen-activated protein kinases (MAP kinases)","Phosphorylase kinase (PHK) family","Type I
 PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Other protein kinases","STE20 family","Protein kinase A (PKA) family","CAMK-like (CAMKL) family","PIM family","CAMK2 family","Protei
n kinase C (PKC) family","Protein kinase D (PKD) family","SRPK family","Testis specific kinase (TSSK) family","Akt (Protein kinase B","PKB) family","TKL: Tyrosine kinase-like","CAMK1 family","Protein 
kinase N (PKN) family","Protein kinase G (PKG) family","Glycogen synthase kinase (GSK) family","STE7 family","RSK family","RIO family","Death-associated kinase (DAPK) family","DMPK family","CLK family
","G protein-coupled receptor kinases (GRKs)","STE11 family","NDR family","SGK family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)",Phosphatidylinositol-4,"5-bisphosphate
 3-kinase family","Cyclin-dependent kinase (CDK) family","RCK family","Phosphatidylinositol-4-phosphate 3-kinase family","YANK family","Myosin Light Chain Kinase (MLCK) family","CAMK-unique family","M
APK-Activated Protein Kinase (MAPKAPK) family","MAST family","Receptor tyrosine kinases (RTKs)","Dyrk1 subfamily","JNK subfamily","WEE family","YSK subfamily","Non-receptor tyrosine kinases (nRTKs)","
NuaK subfamily","Aurora kinase (Aur) family","MARK subfamily","CAMKK family","NAK family","HIPK subfamily","Delta subfamily","Eta subfamily","Numb-associated kinase (NAK) family","Leucine-rich repeat 
kinase (LRRK) family","Polo-like kinase (PLK) family","PEK family","GSK subfamily","Mixed Lineage Kinase (MLK) family","PAKA subfamily","RSK subfamily","MSK subfamily","KHS subfamily","MSN subfamily",
"PRP4 subfamily","RIO2 subfamily","IKK family","MST subfamily","Rho kinase","Unc-51-like kinase (ULK) family","CHK1 subfamily","SLK subfamily","QIK subfamily","IRE family","Opsin/rhodopsin kinases","G
RK4 subfamily","AMPK subfamily","GEK subfamily","p70 subfamily","RIO3 subfamily","BRSK subfamily","Casein kinase 2 (CK2) family","LKB subfamily","Interleukin-1 receptor-associated kinase (IRAK) family
","CDK8 subfamily","TTK family","MELK subfamily","RIO1 subfamily","HUNK subfamily","MKN subfamily","STE20 subfamily","Other-unique family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type 
XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Syk family","Fak family","Csk family","Type XII RTKs: TIE family of angiopoietin receptors","Type VII RTKs: Neurotrophin receptor/Trk family",
"Type I RTKs: ErbB (epidermal growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Meta subfamily","Type XIV RTKs: RET","Type V RTKs: FGF (fibroblast growth f
actor) receptor family","Janus kinase (JakA) family","Src family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Ack family","Other P
EK family kinases","GCN2 subfamily","MLK subfamily","Abl family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XVII RTKs: ROS receptors","LZK subfamily","Fer family",
"Type XIII RTKs: Ephrin receptor family","TAK1 subfamily"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Gene expression (Transcription)","Immune System",Metabolism,Disease,"Organelle biogenesis and maintenance","Developmental Biology","Neuronal System","Vesicle-media
ted transport","Extracellular matrix organization","Cellular responses to external stimuli","Metabolism of RNA","Programmed Cell Death","DNA Repair","Circadian Clock","Metabolism of proteins","Muscle 
contraction","Transport of small molecules",Hemostasis,"Signaling by Receptor Tyrosine Kinases",Mitotic,"RNA Polymerase II Transcription","Innate Immune System","Metabolism of carbohydrates","Metaboli
sm of lipids","Cell Cycle Checkpoints","Adaptive Immune System","Intracellular signaling by second messengers","Cytokine Signaling in Immune system","Diseases of signal transduction by growth factor r
eceptors and second messengers","MAPK family signaling cascades","Signaling by GPCR","Cilium Assembly","Nervous system development","Transmission across Chemical Synapses","Infectious disease","Membra
ne Trafficking","Non-integrin membrane-ECM interactions","Signaling by Non-Receptor Tyrosine Kinases","Signaling by Rho GTPases","Cellular responses to stress","rRNA processing",Apoptosis,"Signaling b
y Hippo","Signaling by Hedgehog","DNA Double-Strand Break Repair","Unfolded Protein Response (UPR)","Cardiac conduction","MTOR signalling","Ion channel transport","Cell surface interactions at the vas
cular wall","Platelet homeostasis","Signaling by Insulin receptor","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Toll-like Receptor Cascades","Glycogen metabolism","Phospholi
pid metabolism","G2/M Checkpoints","TCR signaling","DAG and IP3 signaling","Signaling by Interleukins","Oncogenic MAPK signaling","MAPK1/MAPK3 signaling","Signaling by NTRKs","GPCR downstream signalli
ng","PIP3 activates AKT signaling","Signaling by VEGF","Anchoring of the basal body to the plasma membrane","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Fcgamma r
eceptor (FCGR) dependent phagocytosis","Sphingolipid metabolism","Signaling by FGFR in disease","Signaling by KIT in disease","HIV Infection","trans-Golgi Network Vesicle Budding","Leishmania infectio
n","Signaling by PTK6","Signaling by PDGFR in disease","FLT3 signaling in disease","RHO GTPase Effectors","Mitotic G2-G2/M phases","Influenza Infection","SARS-CoV Infections","Response of EIF2AK4 (GCN
2) to amino acid deficiency","Cellular Senescence","rRNA processing in the nucleus and cytosol","Caspase activation via extrinsic apoptotic signalling pathway","Clathrin-mediated endocytosis","Hedgeho
g 'on' state","Homology Directed Repair","IRE1alpha activates chaperones","Ion homeostasis","Neutrophil degranulation","mTORC1-mediated signalling","Interferon Signaling","Stimuli-sensing channels","S
ignaling by SCF-KIT","Nitric oxide stimulates guanylate cyclase","M Phase","Regulation of lipid metabolism by PPARalpha","Insulin receptor signalling cascade","G0 and Early G1","Transcriptional Regula
tion by TP53","Toll Like Receptor 5 (TLR5) Cascade","Glycogen breakdown (glycogenolysis)","PI Metabolism","G2/M DNA damage checkpoint","Generation of second messenger molecules","CaM pathway","Interle
ukin-2 family signaling","Signaling by RAS mutants","RAF/MAP kinase cascade","Signaling by NTRK1 (TRKA)","Signaling by NTRK3 (TRKC)","G alpha (q) signalling events","Negative regulation of the PI3K/AK
T network","VEGFA-VEGFR2 Pathway","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events","Role of phospholipids in phagocytosis","Sphingolipid de novo biosynthesis","RET sign
aling","Signaling by FGFR1 in disease","Signaling by FGFR2 in disease","Drug resistance of KIT mutants","Host Interactions of HIV factors","Golgi Associated Vesicle Biogenesis","Leishmania parasite gr
owth and survival","PTK6 promotes HIF1A stabilization","Drug resistance of PDGFR mutants","Signaling by FLT3 ITD and TKD mutants","RHO GTPases activate PKNs","G2/M Transition","NS1 Mediated Effects on
 Host Pathways","SARS-CoV-1 Infection","Transcriptional Regulation by VENTX","EPH-Ephrin signaling","PTEN Regulation","L1CAM interactions","Oxidative Stress Induced Senescence","Major pathway of rRNA 
processing in the nucleolus and cytosol","Caspase activation via Dependence Receptors in the absence of ligand","Toll Like Receptor 4 (TLR4) Cascade","Cargo recognition for clathrin-mediated endocytos
is","Parasite infection","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","VEGF ligand-receptor interactions","G alpha (i) signalling events","Interleukin-1 family signali
ng","Antiviral mechanism by IFN-stimulated genes","cGMP effects","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Interferon alpha/beta signaling","Toll Like Receptor 2 (TLR2) C
ascade","PPARA activates gene expression","Signaling by FGFR3 in disease","G1 Phase","RHO GTPases activate PAKs","G alpha (z) signalling events","IRS-mediated signalling","Regulation of TP53 Activity"
,"MyD88 cascade initiated on plasma membrane","Synthesis of PIPs at the plasma membrane","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Calmodulin induced events","Interleukin-2 sig
naling","Signaling downstream of RAS mutants","Activation of TRKA receptors","Activated NTRK3 signals through PI3K","Gastrin-CREB signalling pathway via PKC and MAPK",PI5P,"PP2A and IER3 Regulate PI3K
/AKT Signaling","Sema4D in semaphorin signaling","Post NMDA receptor activation events","FGFR1 mutant receptor activation","FGFR2 mutant receptor activation","Interleukin-15 signaling","Dasatinib-resi
stant KIT mutants","The role of Nef in HIV-1 replication and disease pathogenesis","Anti-inflammatory response favouring Leishmania parasite infection","Signalling to ERKs","Imatinib-resistant PDGFR m
utants","STAT5 activation downstream of FLT3 ITD mutants","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Centrosome maturation","RAS processing","In
hibition of PKR","SARS-CoV-1 Genome Replication and Transcription","EPHB-mediated forward signaling","Regulation of PTEN stability and activity","Recycling pathway of L1","MyD88-independent TLR4 casca
de","Leishmania phagocytosis","HDR through Homologous Recombination (HRR)","VEGF binds to VEGFR leading to receptor dimerization","Visual phototransduction","Interleukin-1 signaling","ISG15 antiviral 
mechanism","Ephrin signaling","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","Regulation of IFNA signaling","Toll Like Receptor TLR6:TLR2 Cascade","Signaling by 
FGFR3 point mutants in cancer","Synthesis of PIPs at the Golgi membrane","Cyclin D associated events in G1","VEGFR2 mediated cell proliferation","PI3K Cascade","Regulation of TP53 Expression and Degra
dation","MAP kinase activation","PKA-mediated phosphorylation of CREB","NGF-independant TRKA activation","EGFR Transactivation by Gastrin","Regulation of TP53 Activity through Phosphorylation","Sema4D
 mediated inhibition of cell attachment and migration","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Activation of AMPK downstream of NMDARs","Signaling by activa
ted point mutants of FGFR1","Activated point mutants of FGFR2","Nef and signal transduction","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-me
diated IL10 synthesis","Prolonged ERK activation events","Activation of RAC1 downstream of NMDARs","Loss of proteins required for interphase microtubule organization from the centrosome","Replication 
of the SARS-CoV-1 genome","Signalling to RAS","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated phagocytosis","Sema4D induced cell migration and growth-cone collapse","Homologous DNA Pairing and
 Strand Exchange","The phototransduction cascade","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Activity through Acetylation","Signaling by cytosolic FGFR1 fusion mutan
ts","Separation of Sister Chromatids","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","FGFR3 mutant receptor activation","Long-term potentiation","Regulation of TP53 Degradation","MAPK targets
/ Nuclear events mediated by MAP kinases","PKA activation","Ras activation upon Ca2+ influx through NMDA receptor","PKB-mediated events","Nef Mediated CD4 Down-regulation","ARMS-mediated activation","
Loss of Nlp from mitotic centrosomes","activated TAK1 mediates p38 MAPK activation","p38MAPK events","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Presynaptic phase of homologous DNA pairing
 and strand exchange",Inactivation,"recovery and regulation of the phototransduction cascade","PI5P Regulates TP53 Acetylation","RSK activation","JNK (c-Jun kinases) phosphorylation and  activation me
diated by activated human TAK1","IKK complex recruitment mediated by RIP1","Signaling by activated point mutants of FGFR3","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Activation of
 the AP-1 family of transcription factors","PDE3B signalling","CREB phosphorylation"}

> <broad_targets>
{FLT3,PRKCG}

> <broad_moa>
{"FLT3 inhibitor","KIT inhibitor","PKC inhibitor"}

> <synonyms>
{Midostaurin,PKC412,120685-11-2,120685112,"Cgp 41251",Benzoylstaurosporine,PKC-412,"PKC 412",4'-N-Benzoylstaurosporine,4'NBenzoylstaurosporine,CGP-41251,CGP41251,RYDAPT,UNII-ID912S5VON,UNIIID912S5VON,
ID912S5VON,CHEMBL608533,CHEBI:63452,"Cgp 41 251","Midostaurin (USAN:INN)","Rydapt (TN)",Midostaurin(PKC412),"EMD 539648",EI-370,539648}

> <pdid>
PD021374

> <targets>
{"multi kinase",PKC}

> <classes>
{}

> <pubchem_cids>
{9829523}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 18 18  0  0  0  0            999 V2000
    7.6943   -1.8789    0.0000 Cl  0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 10 17  1  0
 17 18  2  0
 18  7  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15266

> <plate>
PLATE 002

> <well>
A10

> <supplier_cmpd_name>
Ozagrel hydrochloride

> <ctcr_id>
1846

> <supplier_cmpd_id>
T6625

> <smiles>
Cl.OC(=O)/C=C/c1ccc(Cn2ccnc2)cc1

> <pd_targets>
{CFTR,TBXAS1,CYP1A2,CYP2D6,CYP3A4,CYP2C19,KMT2A,MEN1,FFP}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Epigenetic regulator","Other ion channel","Cytochrome P450",Reader,Transferase,"Chloride channel","Cytochrome P450 family 5","Cytochrome P450 family 1","Cytochrome P450 family 2
","Cytochrome P450 family 3",Bromodomain,"Cystic fibrosis transmembrane conductance regulator","Cytochrome P450 family 5A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 fami
ly 3A","Cytochrome P450 family 2C","Cytochrome P450 5A1","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Other ion channels","Cytochrome P450","Chloride channels",CYP5,"CYP7 and CYP8 families","CYP1 family","CYP2 family: drug metabolising subset","CYP3 family",CFTR}

> <pathway_reactome>
{Autophagy,Metabolism,Macroautophagy,"Biological oxidations","Metabolism of lipids","Selective autophagy","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators
 (SPMs)",Aggrephagy,"Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs",Eicosanoids,Xenobiotics,"Biosynthesis of maresins","Aromatic amines can be N-hydroxylated or N-dea
lkylated by CYP1A2","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{TBXAS1}

> <broad_moa>
{"thromboxane synthase inhibitor"}

> <synonyms>
{"ozagrel hydrochloride",78712-43-3,78712433,"OZAGREL HCl",UNII-W222U960HS,UNIIW222U960HS,"OKY 046","(E)-3-(4-((1H-Imidazol-1-yl)methyl)phenyl)acrylic acid hydrochloride","(E)3(4((1HImidazol1yl)methyl
)phenyl)acrylic acid hydrochloride",OKY-046,OKY046,CHEBI:31954,W222U960HS,"Ozagrel (hydrochloride)",DSSTox_CID_25506,DSSToxCID25506,DSSTox-CID-25506,"DSSTox CID 25506",DSSTox_RID_80920,DSSToxRID80920,
DSSTox-RID-80920,"DSSTox RID 80920",DSSTo,T6625,SAM001246593,Prestw-979,"Ozagrel hydrochloride",CPD000469164}

> <pdid>
PD000221

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{50987034,6438130}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 44 47  0  0  1  0            999 V2000
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0994    0.7388    0.0000 C   0  0
   10.3984    1.4888    0.0000 C   0  0
   11.6975    0.7387    0.0000 O   0  0
   10.3985    2.9888    0.0000 C   0  0
   11.6975    3.7387    0.0000 O   0  0
    9.0994    3.7388    0.0000 C   0  0
    7.8004    2.9888    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8007   -1.4864    0.0000 C   0  0
   -9.0971   -0.7319    0.0000 C   0  0
   -9.0919    0.7681    0.0000 C   0  0
   -7.7903    1.5136    0.0000 C   0  0
   -6.4939    0.7591    0.0000 C   0  0
   -7.7851    3.0136    0.0000 O   0  0
  -10.3884    1.5225    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  9  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 27 29  1  0
 26 30  1  0
 19 31  1  0
 31  2  1  0
 31 32  1  1
 17 33  1  6
 33 34  1  0
 35  1  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  6
 40 42  1  0
 42 35  1  0
 42 43  1  6
 37 44  1  6
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15267

> <plate>
PLATE 002

> <well>
A11

> <supplier_cmpd_name>
Verbascoside

> <ctcr_id>
11602

> <supplier_cmpd_id>
T3375

> <smiles>
O([C@H]1[C@H](OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]1O)CO)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C

> <pd_targets>
{PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCQ,PRKCZ,L3MBTL1,REP,PTGS2,POL}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,Transferase,Oxidoreductase,Hydrolase,"Protein Kinase","Methyl-lysine/arginine binding protein","AGC protein kinase group","MBT domain","AGC protein kinase 
PKC family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Viral protein targets",Cyclooxygenase,"AGC: Containing PKA",PKG,"PKC families","Coronavirus (CoV
) proteins","Protein kinase C (PKC) family","Delta subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Signaling by GPCR","Generic Transcription Pat
hway","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Transcriptional Regulation by TP53","SARS-CoV-2 Infection","Biosynthesis of DPA-de
rived SPMs","G alpha (i) signalling events","Regulation of TP53 Activity","SARS-CoV-2 Genome Replication and Transcription","Biosynthesis of DPAn-3 SPMs","Visual phototransduction","Regulation of TP53
 Activity through Methylation","Replication of the SARS-CoV-2 genome","The phototransduction cascade",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
{}

> <broad_moa>
{"NFkB pathway inhibitor","PKC inhibitor"}

> <synonyms>
{Acteoside,Verbascoside,61276-17-3,61276173,Kusaginin,Verbacoside,"TJC 160",UNII-3TGX09BD5B,UNII3TGX09BD5B,acetoside,"NSC 603831",3TGX09BD5B,Verbacoside;,Acteoside;,MFCD00221751,MLS002473233,SCHEMBL65
7970,CHEBI:9953,CHEMBL231853,CHEMBL444478,cid_5281800,cid5281800,cid-5281800,"cid 5281800",T3375}

> <pdid>
PD012066

> <targets>
{"Immunology & Inflammation related",p53,PARP1,PKC,Apoptosis,Bacterial,HSV}

> <classes>
{Chromatin/Epigenetic,Apoptosis,Cytoskeletal Signaling,DNA Damage/DNA Repair,Anti-infection,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{5281800}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 33 38  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.7390   -2.9810    0.0000 C   0  0
   -4.2067   -3.2906    0.0000 C   0  0
   -4.8189   -4.6599    0.0000 O   0  0
   -4.9546   -1.9904    0.0000 N   0  0
   -3.9491   -0.8772    0.0000 C   0  0
   -4.2500    0.5923    0.0000 O   0  0
   -1.6193   -3.9804    0.0000 C   0  0
   -0.2027   -3.5242    0.0000 C   0  0
    0.6571   -4.7533    0.0000 N   0  0
   -0.2458   -5.9501    0.0000 C   0  0
    0.0398   -7.4227    0.0000 C   0  0
   -1.0927   -8.4063    0.0000 C   0  0
   -2.5108   -7.9173    0.0000 C   0  0
   -2.7963   -6.4448    0.0000 C   0  0
   -1.6639   -5.4612    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 25  1  0
 33 28  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15268

> <plate>
PLATE 002

> <well>
B2

> <supplier_cmpd_name>
Sotrastaurin

> <ctcr_id>
4215

> <supplier_cmpd_id>
T6278

> <smiles>
CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56

> <pd_targets>
{PTK2,AKT1,PKN2,PRKCB,PRKCA,KDR,JAK1,AXL,MST1R,BRSK1,RPS6KB1,PRKCD,FLT4,PDK1,PRKCZ,PRKCH,PRKCE,CCNA1,CCNA2,CDK2,CAMK2A,GSK3A,PIM1,PRKCI,FER,MAP4K5,CYP3A4,CAMK2D,GSK3B,PRKCQ,PRKAA1,MARK3,JAK3,FYN,ERBB2
,TAOK1,PIM3,DYRK3,CDK1,GRK5,PDGFRB,CAMK2B,SLK,PLK1,PRKG1,MAP4K4,STK3,AKT2,CDK5,MINK1,PRKCG,CAMK1D,RPS6KA3,SGK2,CAMK2G,LRRK2,PIM2,PDPK1,ABL1,EGFR,MAP2K1,LTK,PRKD1,PRKD3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","TK protein kinase group","AGC protein kinase group","CAMK protein kinase group","Atypical protein kinase group","CMGC prot
ein kinase group","STE protein kinase group","Cytochrome P450 family 3A","Other protein kinase group","TKL protein kinase group","Tyrosine protein kinase Fak family","AGC protein kinase AKT family","A
GC protein kinase PKN family","AGC protein kinase PKC family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase JakA family","Tyrosine protein kinase Axl family","Tyrosine protein kinase
 Met family","CAMK protein kinase CAMK1 family","AGC protein kinase RSK family","Atypical protein kinase PDHK subfamily","CMGC protein kinase CDK family","CAMK protein kinase CAMK2 family","CMGC prote
in kinase GSK family","CAMK protein kinase PIM family","Tyrosine protein kinase Fer family","STE protein kinase STE20 family","Cytochrome P450 3A4","Tyrosine protein kinase Src family","Tyrosine prote
in kinase EGFR family","CMGC protein kinase DYRK family","AGC protein kinase GRK family","Tyrosine protein kinase PDGFR family","Other protein kinase PLK family","AGC protein kinase PKG family","AGC p
rotein kinase SGK family","TKL protein kinase LRRK family","AGC protein kinase PDK1 subfamily","Tyrosine protein kinase Abl family","STE protein kinase STE7 family","Tyrosine protein kinase Alk family
","AGC protein kinase PKC alpha subfamily","CAMK protein kinase BRSK subfamily","AGC protein kinase p70 subfamily","AGC protein kinase PKC delta subfamily","AGC protein kinase PKC iota subfamily","AGC
 protein kinase PKC eta subfamily","CMGC protein kinase CDC2 subfamily","STE protein kinase KHS subfamily","CAMK protein kinase AMPK subfamily","CAMK protein kinase MARK subfamily","Tyrosine protein k
inase SrcA","STE protein kinase TAO subfamily","CMGC protein kinase Dyrk2 subfamily","AGC protein kinase GRK subfamily","STE protein kinase SLK subfamily","STE protein kinase MSN subfamily","STE prote
in kinase MST subfamily","CMGC protein kinase CDK5 subfamily","AGC protein kinase RSK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases",Atypi
cal,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CYP3 family","TK: Tyrosine kinase","Akt (Protein kinase B","PKB) family","Prot
ein kinase N (PKN) family","Protein kinase C (PKC) family","CAMK-like (CAMKL) family","RSK family","PDHK family","CAMK2 family","Glycogen synthase kinase (GSK) family","PIM family","STE20 family","Dua
l-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Cyclin-dependent kinase (CDK) family","G protein-coupled receptor kinases (GRKs)","Other protein kinases","Protein kinase G 
(PKG) family","CAMK1 family","SGK family","TKL: Tyrosine kinase-like","PDK1 family","STE7 family","Non-receptor tyrosine kinases (nRTKs)","Alpha subfamily","Delta subfamily","Receptor tyrosine kinases
 (RTKs)","BRSK subfamily","p70 subfamily","Iota subfamily","Eta subfamily","GSK subfamily","KHS subfamily","AMPK subfamily","MARK subfamily","TAO subfamily","Dyrk2 subfamily","CDK1 subfamily","GRK4 su
bfamily","SLK subfamily","Polo-like kinase (PLK) family","MSN subfamily","MST subfamily","CDK5 subfamily","RSK subfamily","Leucine-rich repeat kinase (LRRK) family","Fak family","Type IV RTKs: VEGF (v
ascular endothelial growth factor) receptor family","Janus kinase (JakA) family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor fa
mily","Fer family","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family","Type XIX RTKs: Leukocyte tyrosine kin
ase (LTK) receptor family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Signal Transduction","Cell Cycle","Immune System",Metabolism,"Neuronal System","Developmental Biology",Hemostasis,"Cellular responses to external stimuli","
Transport of small molecules","Infectious disease","RNA Polymerase II Transcription","Signaling by Rho GTPases",Mitotic,"Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling
 in Immune system","MTOR signalling","Intracellular signaling by second messengers","The citric acid (TCA) cycle and respiratory electron transport","Signaling by Nuclear Receptors","Innate Immune Sys
tem","Transmission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Death Receptor Signalling","Metabolism of lipids","Nervous system devel
opment","Platelet homeostasis","Cellular responses to stress","Signaling by Hippo","Ion channel transport","Signaling by Non-Receptor Tyrosine Kinases","Leishmania infection","Generic Transcription Pa
thway","RHO GTPase Effectors","M Phase","GPCR downstream signalling","Signaling by VEGF","Interferon Signaling","Signaling by MST1","mTORC1-mediated signalling","DAG and IP3 signaling","Pyruvate metab
olism and Citric Acid (TCA) cycle","ESR-mediated signaling","Fcgamma receptor (FCGR) dependent phagocytosis","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","FL
T3 signaling in disease","p75 NTR receptor-mediated signalling","Signaling by SCF-KIT","Biosynthesis of specialized proresolving mediators (SPMs)","Oncogenic MAPK signaling","Signaling by Interleukins
","HIV Infection","Axon guidance","Regulation of mitotic cell cycle","PIP3 activates AKT signaling","Mitotic G2-G2/M phases","Nitric oxide stimulates guanylate cyclase","Cellular Senescence","Signalin
g by Insulin receptor","Toll-like Receptor Cascades","Stimuli-sensing channels","Signaling by PTK6","Signaling by NTRKs","Parasite infection","Transcriptional Regulation by TP53","RHO GTPases activate
 PKNs","Mitotic Prophase","G alpha (i) signalling events","VEGFA-VEGFR2 Pathway","Antiviral mechanism by IFN-stimulated genes","CaM pathway","VEGF ligand-receptor interactions","Pyruvate metabolism","
Extra-nuclear estrogen signaling","G alpha (z) signalling events","Role of phospholipids in phagocytosis","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","Signaling by FL
T3 ITD and TKD mutants","p75NTR signals via NF-kB","Biosynthesis of DHA-derived SPMs","Signaling by RAS mutants","Interleukin-2 family signaling","Host Interactions of HIV factors","Semaphorin interac
tions","Mitotic Metaphase and Anaphase","APC/C-mediated degradation of cell cycle proteins","G alpha (q) signalling events","Negative regulation of the PI3K/AKT network","G2/M Transition","cGMP effect
s","Oxidative Stress Induced Senescence","Insulin receptor signalling cascade","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Toll Like Receptor 5 (TLR5) Cascade","PTK6 pr
omotes HIF1A stabilization","Signaling by NTRK1 (TRKA)","Leishmania phagocytosis","Regulation of TP53 Activity","Nuclear Envelope Breakdown","Visual phototransduction","VEGFR2 mediated cell proliferat
ion","ISG15 antiviral mechanism","Calmodulin induced events","VEGF binds to VEGFR leading to receptor dimerization","Regulation of pyruvate dehydrogenase (PDH) complex","Estrogen-stimulated signaling 
through PRKCZ","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","STAT5 activation downstream of FLT3 ITD mutants","p75NTR recruits signalling complexes","Biosyn
thesis of maresins","Signaling downstream of RAS mutants","Interleukin-15 signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Sema4D in semaphorin signaling","Mitotic Anaphase"
,"Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Centrosome maturation","IRS-mediated signalling","Trafficking of AMPA 
receptors","MyD88 cascade initiated on plasma membrane","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","FCGR3A-mediated phagocytosis","Regulation of TP53 Expression and Degrad
ation","Depolymerisation of the Nuclear Lamina","The phototransduction cascade","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Replication of the SARS-CoV-1 genome
","Biosynthesis of maresin-like SPMs","Regulation of TP53 Activity through Phosphorylation","Nef and signal transduction","Sema4D induced cell migration and growth-cone collapse","Separation of Sister
 Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","Loss of proteins required for interphase microtubule organization from the centrosome","PI3K Cascade","Trafficking of GluR2-contain
ing AMPA receptors","MAP kinase activation","EGFR Transactivation by Gastrin","Prolonged ERK activation events","Regulation of TP53 Degradation",Inactivation,"recovery and regulation of the phototrans
duction cascade","Ras activation upon Ca2+ influx through NMDA receptor","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Loss of Nlp from mit
otic centrosomes","PKB-mediated events","MAPK targets/ Nuclear events mediated by MAP kinases","Frs2-mediated activation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","PDE3B signalling","CRE
B phosphorylation"}

> <broad_targets>
{PRKCA,PRKCB,PRKCD,PRKCE,PRKCH,PRKCQ}

> <broad_moa>
{"PKC inhibitor"}

> <synonyms>
{Sotrastaurin,425637-18-9,425637189,AEB071,"Sotrastaurin (AEB071)",AEB-071,UNII-7I279E1NZ8,UNII7I279E1NZ8,NVP-AEB071,NVPAEB071,"AEB 071",CHEBI:90531,7I279E1NZ8,"Sotrastaurin (USAN:INN)",sotrastaurina,
sotrastaurine,sotrastaurinum,Kinome_2717,Kinome2717,Kinome-2717,"Kinome 2717","Sotrastaurin (USAN/INN)",NVP-AEB-071,CHEMBL,T6278,16726,S2791,sotrastaurin}

> <pdid>
PD003283

> <targets>
{PKC}

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

> <pubchem_cids>
{10296883}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 27 28  0  0  0  0            999 V2000
    5.1830  -10.5134    0.0000 C   0  0
    6.4833   -9.7656    0.0000 N   0  0
    6.4855   -8.2648    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 S   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0758  -12.7741    0.0000 C   0  0
    9.0706  -14.2741    0.0000 C   0  0
    7.7690  -15.0196    0.0000 C   0  0
    6.4726  -14.2651    0.0000 C   0  0
    6.4778  -12.7651    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15269

> <plate>
PLATE 002

> <well>
B3

> <supplier_cmpd_name>
Elesclomol

> <ctcr_id>
5976

> <supplier_cmpd_id>
T6170

> <smiles>
CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{HSPA1A}

> <broad_moa>
{"oxidative stress inducer"}

> <synonyms>
{Elesclomol,488832-69-5,488832695,STA-4783,STA4783,"Elesclomol (STA-4783)","Elesclomol (STA4783)","N'1,N'3-dimethyl-N'1,N'3-di(phenylcarbonothioyl)malonohydrazide","N'1,N'3dimethylN'1,N'3di(phenylcarb
onothioyl)malonohydrazide",UNII-6UK191M53P,UNII6UK191M53P,CHEBI:79369,"Propanedioic acid, bis(2-methyl-2-(phenylthioxomethyl)hydrazide)","Propanedioic acid, bis(2methyl2(phenylthioxomethyl)hydrazide)"
,6UK191M53P,1,3-Bis(2-methy,3Bis(2methy,T6170,S1052,ELESCLOMOL}

> <pdid>
PD008949

> <targets>
{HSP-70 Inducers,Apoptosis,Reactive Oxygen Species}

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

> <pubchem_cids>
{300471}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 33 37  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5938    4.6845    0.0000 N   0  0
   -7.0600    6.1102    0.0000 C   0  0
   -7.5957    3.5682    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.5650   -3.1911    0.0000 C   0  0
   -4.4475   -4.6865    0.0000 C   0  0
   -5.5882   -5.6605    0.0000 O   0  0
   -2.9890   -5.0368    0.0000 N   0  0
   -2.2051   -3.7579    0.0000 C   0  0
   -0.7106   -3.6291    0.0000 O   0  0
   -5.8396   -2.3989    0.0000 C   0  0
   -7.1567   -3.0918    0.0000 C   0  0
   -8.2151   -2.0288    0.0000 N   0  0
   -7.5314   -0.6946    0.0000 C   0  0
   -8.0659    0.7069    0.0000 C   0  0
   -7.1194    1.8706    0.0000 C   0  0
   -5.6383    1.6327    0.0000 C   0  0
   -5.1038    0.2312    0.0000 C   0  0
   -6.0503   -0.9325    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16  6  1  0
 16 17  2  0
 17  3  1  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 25  1  0
 33 28  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15270

> <plate>
PLATE 002

> <well>
B4

> <supplier_cmpd_name>
Go 6983

> <ctcr_id>
1001

> <supplier_cmpd_id>
T6313

> <smiles>
COc1ccc2n(CCCN(C)C)cc(c2c1)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45

> <pd_targets>
{PRKCD,PRKCG,PRKCB,PRKCZ,PRKCA,CACNA1C,CACNB2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Voltage-gated calcium channel","AGC protein kinase group","AGC protein kinase PKC family","AGC protein kinase PKC delta subfa
mily","AGC protein kinase PKC alpha subfamily","AGC protein kinase PKC iota subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Protein kinase C (PKC) family","Delta subfamily","Alpha subfamily","Iota subfamily"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Cell Cycle","Intracellular signaling by second messengers","Transmission across Chemical Synapses",Mitotic,"Signaling by Nuclear Receptors","Signaling by GPCR
","DAG and IP3 signaling","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","ESR-mediated signaling","GPCR downstream signalling","CaM pathway","Glutamate binding","activatio
n of AMPA receptors and synaptic plasticity","Mitotic Prophase","Extra-nuclear estrogen signaling","G alpha (i) signalling events","Calmodulin induced events","Trafficking of AMPA receptors","Nuclear 
Envelope Breakdown","Estrogen-stimulated signaling through PRKCZ","Visual phototransduction","Trafficking of GluR2-containing AMPA receptors","Depolymerisation of the Nuclear Lamina","The phototransdu
ction cascade",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
{PRKCA,PRKCB,PRKCD,PRKCG,PRKCZ}

> <broad_moa>
{"protein kinase inhibitor"}

> <synonyms>
{Go6983,Go-6983,"Go 6983","Goe 6983",Go-6893,Go6893,"Go 6893",Goe-6983,Goe6983,"Go 6983;Goe 6983","G? 6983",MFCD04040031,"G&ouml; 6983","Gouml 6983",MLS006011225,CHEMBL261491,GTPL5192,SCHEMBL1680253,C
HEBI:91455,DTXSID60274402,HMS3229E15,HMS3650B11,HMS3651D10,BCP06669,EX-A1221,EXA1221,"EX A1221",ZINC252,T6313,"EMD 365251",SY-Go6983,365251}

> <pdid>
PD010518

> <targets>
{PKC}

> <classes>
{}

> <pubchem_cids>
{3499}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 40 41  0  0  1  0            999 V2000
    2.8240    4.8530    0.0000 C   0  0
    4.1217    4.1006    0.0000 O   0  0
    4.1200    2.6000    0.0000 C   0  0  2  0  0  0
    2.8100    1.8400    0.0000 C   0  0
    1.5100    2.6000    0.0000 C   0  0  2  0  0  0
    1.5125    4.1000    0.0000 C   0  0
    0.2000    1.8400    0.0000 C   0  0
   -1.0900    2.6000    0.0000 C   0  0
   -1.0900    4.1100    0.0000 C   0  0
    0.2067    4.8655    0.0000 O   0  0
    0.2017    6.3655    0.0000 C   0  0
   -2.4000    4.8600    0.0000 C   0  0
   -2.4025    6.3600    0.0000 O   0  0
   -3.7000    4.1100    0.0000 C   0  0
   -3.7000    2.6000    0.0000 C   0  0
   -5.0100    1.8400    0.0000 N   0  0
   -5.0100    0.3400    0.0000 C   0  0
   -6.3055   -0.4161    0.0000 O   0  0
   -3.7000   -0.4000    0.0000 C   0  0
   -3.2700   -2.0600    0.0000 C   0  0
   -1.0900   -1.9100    0.0000 C   0  0
    0.2000   -2.6700    0.0000 C   0  0
    0.1702   -4.1842    0.0000 C   0  0  1  0  0  0
    1.5117   -0.4094    0.0000 O   0  0
    0.2140    0.3430    0.0000 C   0  0
    2.8100   -2.6700    0.0000 C   0  0  2  0  0  0
    2.8021   -4.1706    0.0000 O   0  0
    1.4989   -4.9150    0.0000 C   0  0
    0.6354   -4.4107    0.0000 N   0  0
    1.4909   -6.4149    0.0000 O   0  0
    4.1200   -1.9100    0.0000 C   0  0
    4.1200   -0.4000    0.0000 C   0  0
    5.4200    0.3400    0.0000 C   0  0  1  0  0  0
    6.7167   -0.4140    0.0000 C   0  0
    5.4200    1.8400    0.0000 C   0  0  2  0  0  0
    6.7211    2.5865    0.0000 O   0  0
    5.4198   -2.6586    0.0000 C   0  0
   -2.9070    0.2092    0.0000 C   0  0
   -2.4000    1.8400    0.0000 C   0  0
   -2.4017    0.8400    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35  3  1  0
 35 36  1  1
 31 37  1  0
 19 38  1  0
 15 39  1  0
 39  8  1  0
 39 40  2  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15271

> <plate>
PLATE 002

> <well>
B5

> <supplier_cmpd_name>
Geldanamycin

> <ctcr_id>
5825

> <supplier_cmpd_id>
T6343

> <smiles>
CO[C@@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)C(=C/C=C\[C@@H](OC)[C@H](OC(N)=O)\C(=C\[C@@H](C)[C@@H]1O)C)/C)C2=O

> <pd_targets>
{HSP90AA1,HSP90AB1,HSP82,ALD,RORC,HSP90B1,TRAP1,ABL1,BCR}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein",Enzyme,"Transcription factor","Other membrane protein","Nuclear receptor",Kinase,"Nuclear hormone receptor subfamily 1","Protein Kinase","Nuclear horm
one receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase BCR family"}

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

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Immune System",Metabolism,Mitotic,"RNA Polymerase II Transcription","Cytokine Signaling in Immune system","The citric acid (TCA) cycle and respiratory 
electron transport","Mitotic G2-G2/M phases","Generic Transcription Pathway","Signaling by Interleukins","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production 
by uncoupling proteins.","G2/M Transition","Transcriptional regulation by RUNX3","Interleukin-4 and Interleukin-13 signaling","Centrosome maturation","The role of GTSE1 in G2/M progression after G2 ch
eckpoint","RUNX3 Regulates Immune Response and Cell Migration","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{HSP90AA1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{geldanamycin,NSC122750,Geldanamicin,30562-34-6,"Antibiotic U 29135","Antibiotic (U-29,135)",AC-6794,CHEMBL182055,ZINC8234390,AKOS025402235,"NSC 122750"}

> <pdid>
PD006581

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281885}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 24 27  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4959    3.7503    0.0000 C   0  0
   -7.7962    3.0025    0.0000 C   0  0
   -9.0940    3.7545    0.0000 C   0  0
   -9.0917    5.2545    0.0000 C   0  0
   -7.7914    6.0025    0.0000 C   0  0
   -6.4936    5.2504    0.0000 C   0  0
  -10.3895    6.0066    0.0000 O   0  0
   -7.7986    1.5025    0.0000 O   0  0
    1.2638   -2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 17 23  1  0
  2 24  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15272

> <plate>
PLATE 002

> <well>
B6

> <supplier_cmpd_name>
Glabridin

> <ctcr_id>
12683

> <supplier_cmpd_id>
T3403

> <smiles>
CC1(C=Cc2c(O1)ccc1c2OC[C@H](C1)c1c(cc(cc1)O)O)C

> <pd_targets>
{TYR,CYP3A4,PTPN1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450",Phosphatase,"Cytochrome P450 family 3","Protein Phosphatase","Cytochrome P450 family 3A","Tyrosine protein phosphatase","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Cytochrome P450",Phosphatases,"CYP3 family","Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of amino acids and derivatives","Metabolism of lipids","RNA Polymerase II Transcription","Melanin biosynthesis","Biosynthesis of specialized p
roresolving mediators (SPMs)","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","Biosynthesis of maresins","MECP2 regulates neuronal receptors an
d channels","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Glabridin,59870-68-7,59870687,UNII-HOC5567T41,UNIIHOC5567T41,CHEBI:5369,HOC5567T41,MFCD03427694,"4-((3R)-8,8-DIMETHYL-2H,3H,4H,8H-PYRANO(2,3-F)CHROMEN-3-YL)BENZENE-1,3-DIOL","4((3R)8,8DIMETHYL2H,3H,4
H,8HPYRANO(2,3F)CHROMEN3YL)BENZENE1,3DIOL",GlaBioidin,glabridine;,MLS000697609,BIDD:ER0172,"Glabridin, analytical standard",SCHEMBL114869,T3403}

> <pdid>
PD041063

> <targets>
{"GABA Receptor",PPAR,"T1 tyrosinase","T3 tyrosinase"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{124052}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 33 38  0  0  1  0            999 V2000
   -2.0017   -3.8204    0.0000 C   0  0
   -3.4500   -3.4300    0.0000 C   0  0
   -2.2500   -2.4700    0.0000 C   0  0  2  0  0  0
   -0.9100   -3.2400    0.0000 C   0  0
    0.4100   -2.4700    0.0000 C   0  0
    1.7107   -3.2171    0.0000 O   0  0
    0.4100   -0.9400    0.0000 C   0  0  2  0  0  0
   -0.9100   -0.1500    0.0000 C   0  0  1  0  0  0
   -2.2500   -0.9200    0.0000 C   0  0  1  0  0  0
   -3.4500    0.0300    0.0000 C   0  0
   -4.9600   -0.3000    0.0000 C   0  0
   -5.6500   -1.6600    0.0000 C   0  0
   -7.1499   -1.6430    0.0000 O   0  0
   -4.9600   -3.1000    0.0000 O   0  0
   -2.1390    0.5759    0.0000 C   0  0
   -0.9100    1.3600    0.0000 C   0  0
    0.4100    2.1300    0.0000 C   0  0
    1.7500    1.3600    0.0000 C   0  0  2  0  0  0
    1.7500   -0.1800    0.0000 C   0  0  2  0  0  0
    3.0900   -0.9400    0.0000 C   0  0  2  0  0  0
    1.7500   -1.7300    0.0000 O   0  0
    4.4300   -0.1500    0.0000 C   0  0
    5.7324   -0.8941    0.0000 O   0  0
    4.4300    1.3400    0.0000 O   0  0
    3.0900    2.1300    0.0000 C   0  0  1  0  0  0
    3.0984    3.6307    0.0000 C   0  0
    1.8935    4.5024    0.0000 C   0  0
    2.3710    5.9243    0.0000 O   0  0
    3.8710    5.9095    0.0000 C   0  0
    4.3204    4.4785    0.0000 C   0  0
    1.7500    2.8600    0.0000 C   0  0
    1.2741   -1.4433    0.0000 C   0  0
   -4.5747   -4.4224    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  2  1  0
  9 15  1  1
  8 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  7  1  0
 19 20  1  0
 20 21  1  1
 19 21  1  1
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 18  1  0
 25 26  1  6
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 18 31  1  6
  7 32  1  1
  2 33  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15273

> <plate>
PLATE 002

> <well>
B7

> <supplier_cmpd_name>
Obacunone

> <ctcr_id>
12393

> <supplier_cmpd_id>
T3390

> <smiles>
CC1([C@@H]2CC(=O)[C@@]3([C@@H]([C@]2(C=CC(=O)O1)C)CC[C@@]1([C@@]23[C@H](O2)C(=O)O[C@H]1c1cocc1)C)C)C

> <pd_targets>
{TGR}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Obacunone,751-03-1,751031,OBACUNON,"Obacunoic acid, eta-lactone","Obacunoic acid, etalactone",AI3-37934,AI337934,CHEBI:7713,"Tricoccin S3",eta-lactone,etalactone,"CCRIS 8657","Tricoccin S3;",MLS00247
3187,"Obacunone, analytical standard",SCHEMBL564187,CHEMBL404140,DTXSID20996592,HMS2198M14,EX-A4868,EXA4868,HY,T3390}

> <pdid>
PD056590

> <targets>
{Aromatase,Nrf2,"p38 MAPK"}

> <classes>
{MAPK}

> <pubchem_cids>
{119041}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 40 45  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -1.3002   -3.7529    0.0000 C   0  0
   -1.3026   -5.2529    0.0000 C   0  0
   -2.6028   -6.0009    0.0000 C   0  0
   -3.9007   -5.2488    0.0000 C   0  0
   -3.8983   -3.7488    0.0000 C   0  0
   -5.2015   -5.9971    0.0000 C   0  0
   -5.2064   -7.4972    0.0000 C   0  0
   -6.5078   -8.2431    0.0000 C   0  0
   -6.5126   -9.7431    0.0000 O   0  0
   -7.8045   -7.4889    0.0000 C   0  0
   -9.1059   -8.2348    0.0000 C   0  0
  -10.4025   -7.4807    0.0000 C   0  0
  -10.3978   -5.9807    0.0000 C   0  0
   -9.0964   -5.2348    0.0000 C   0  0
   -7.7997   -5.9890    0.0000 C   0  0
   -6.4983   -5.2431    0.0000 O   0  0
  -11.6944   -5.2266    0.0000 O   0  0
   -9.1106   -9.7348    0.0000 O   0  0
    0.0000   -3.0050    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  7  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 11  1  0
 17 18  1  0
 15 19  1  0
 14 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 35 36  1  0
 36 26  1  0
 33 37  1  0
 31 38  1  0
 21 39  1  0
  3 40  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15274

> <plate>
PLATE 002

> <well>
B8

> <supplier_cmpd_name>
Amentoflavone

> <ctcr_id>
11767

> <supplier_cmpd_id>
T3417

> <smiles>
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O

> <pd_targets>
{HPGD,HTR2C,XDH,MAPT,VCP,OPRD1,BACE1,REP,PGF,ELANE,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PLCG1,HTR1D,DRD3,THRB,KMT2A,MEN1,AMPC,NS1
,MCL1,PTPN1,MMP9,APP,ALDH1A1,SKA,VEGFA,MMP2,PLA2G2A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein",Transporter,"Secreted protein","Ion channel","Transcription factor","Epigenetic regulator","Unclassified protein","Family A G protein-coupled rece
ptor",Oxidoreductase,"Primary active transporter",Protease,"Ligand-gated ion channel","Nuclear receptor",Reader,Hydrolase,Phosphatase,Kinase,"Small molecule receptor (family A GPCR)","Endoplasmic reti
cular retrotranslocon family","Peptide receptor (family A GPCR)","Aspartic protease","Serine protease","GABA-A receptor","Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Phosphatase","Metal
lo protease","Monoamine receptor","Short peptide receptor (family A GPCR)","Aspartic protease AA clan","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group A","Tyrosine protein phosph
atase","Metallo protease MAM clan","Serotonin receptor","Opioid receptor","Aspartic protease A1A subfamily","Serine protease S1A subfamily","Dopamine receptor","Nuclear hormone receptor subfamily 1 gr
oup A member 2","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","G protein-coupled receptors","1.-.-.- Oxidoreductases","Peptidases and proteinases","Anti-infective targets","Glycerophospholipid turn
over","Nuclear hormone receptors","B-cell lymphoma 2 (Bcl-2) protein family",Phosphatases,"Prostaglandin synthases","5-Hydroxytryptamine receptors","Opioid receptors","AA: Aspartic (A) Peptidases","Vi
ral protein targets","PA: Serine (S) Peptidases","Phosphoinositide-specific phospholipase C","Dopamine receptors","1A. Thyroid hormone receptors","Protein tyrosine phosphatases non-receptor type (PTPN
)","MA: Metallo (M) Peptidases","Phospholipase A<sub>2</sub>","A1: Pepsin","Coronavirus (CoV) proteins","S1: Chymotrypsin","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Neuronal System",Disease,"Metabolism of proteins","Immune System","Gene expression (Transcription)","Developmental Biology","Metabolism of lipids","Signaling by GPCR
","Metabolism of nucleotides","Transmission across Chemical Synapses","Infectious disease","Amyloid fiber formation","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Post-translational
 protein modification","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Nervous system development","Biological oxidations","Biosynthesis of specialized proresolving mediators 
(SPMs)","GPCR ligand binding","Nucleobase catabolism","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Signaling by VEGF","Complement cascade","Leishmania infec
tion",SUMOylation,"Signaling by Interleukins","Generic Transcription Pathway","Axon guidance","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Phospholipid metabolism","Biosyn
thesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Purine catabolism","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","VEGF ligand-receptor interactions"
,"Regulation of Complement cascade","Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","Interleukin-4 and Interleukin-13 signaling","Transcriptional Regulation by ME
CP2","EPH-Ephrin signaling","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","Glycerophospholipid biosynthesis
","Biosynthesis of D-series resolvins","Amine ligand-binding receptors","Post NMDA receptor activation events","Attachment and Entry","Peptide ligand-binding receptors","SARS-CoV-1 Genome Replication 
and Transcription","VEGF binds to VEGFR leading to receptor dimerization","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of intracellular receptors","MECP2 regulates
 neuronal receptors and channels","EPH-ephrin mediated repulsion of cells","MyD88 cascade initiated on plasma membrane","TFAP2 (AP-2) family regulates transcription of growth factors and their recepto
rs","Acyl chain remodelling of PC","Serotonin receptors","Activation of AMPK downstream of NMDARs","Replication of the SARS-CoV-1 genome","FCGR3A-mediated IL10 synthesis","Dopamine receptors","TAK1 ac
tivates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Amentoflavone,1617-53-4,1617534,Didemethyl-ginkgetin,Didemethylginkgetin,"3',8''-Biapigenin","3',8''Biapigenin",Amenthoflavone,UNII-9I1VC79L77,UNII9I1VC79L77,"I3,II8-biapigenin","I3,II8biapigenin",ML
S000574827,CHEBI:2631,9I1VC79L77,MFCD00017470,SMR000156235,Tridemethylsciadopitysin,SR-01000721725,SR01000721725,"NSC 295677",BIDD:PXR002,T3417}

> <pdid>
PD052453

> <targets>
{COX,COX-2,¦Ê-opioid receptor,CYP2C9,CYP3A4,PLA2,Apoptosis,Bacterial,Fungal,Reactive Oxygen Species,RSV}

> <classes>
{Endocrinology/Hormones,Immunology/Inflammation,Metabolism,GPCR/G Protein,Neuroscience,Anti-infection,Apoptosis,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5281600}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 27 30  0  0  0  0            999 V2000
    6.3990    0.0003    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  3
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0
   -9.2200    3.4635    0.0000 O   0  0
  -10.1017    2.2499    0.0000 C   0  0
   -9.2200    1.0364    0.0000 O   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
 22 23  1  0
 23 24  2  0
 24 12  1  0
 24 16  1  0
  8 25  2  0
 25  4  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   1  -1  10   1
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15275

> <plate>
PLATE 002

> <well>
B9

> <supplier_cmpd_name>
Chelerythrine chloride

> <ctcr_id>
551

> <supplier_cmpd_id>
T3419

> <smiles>
[Cl-].COc1ccc2c(c[n+](C)c3c2ccc4cc5OCOc5cc34)c1OC

> <pd_targets>
{PPARG,ACHE,RORC,FFP,CYP2C9,CYP1A2,P2RX7,CYP2C19,HIF1A,ALDH1A1,KMT2A,MEN1,CYP3A4,NFKB1,HSD17B10,MAPT,ALD,HPGD,MAOA,ATP2A1,PRKACA,PRKACB,PRKACG,PRKAR1A,PRKAR1B,PRKAR2A,PRKAR2B,TP53,BCL2L1,THRB,PRKCE,AL
OX15,LEF,TSHR,THPO,CHRM1,ALOX12,CYP2D6,PRKCA,BCHE,MAPK1,USP2,BLM,RAC1,BAD,LMNA,POLB,PMP22,GMNN,NPSR1,MTOR}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Ion channel","Epigenetic regulator","Other cytosolic protein",Transporter,"Membrane receptor","Unclassified protein","Other nuclear protein","Nuclear receptor",Hydrolas
e,Transferase,"Cytochrome P450","Ligand-gated ion channel",Oxidoreductase,Reader,"Primary active transporter","Other ion channel",Kinase,Protease,"Family A G protein-coupled receptor","Nuclear hormone
 receptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 1","P2X receptor",Bromodomain,"Cytochrome P450 family 3","P-type ATPase","Miscellaneous ion channel","Protein Kinase","Metallo
 protease","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Cysteine protease","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F
","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Calcium ATPase","Bcl-2 family","Nuclear hormone receptor subfamily 1 group A","AGC protein kinase group","Metallo
 protease MAE clan","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 2D","CMGC protein kinase group","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Atypical 
protein kinase group","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Cytochrome P450 1A1","Cytochrome P450 2C19"
,"Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group A member 2","AGC protein kinase PKC family","Metallo protease M34 family","Acetylcholine receptor","Cytochrome P450 2D6","CMGC protei
n kinase MAPK family","Cysteine protease C19 family","Cysteine protease C1A family","Neuropeptide receptor","Atypical protein kinase PIKK family","AGC protein kinase PKC eta subfamily","AGC protein ki
nase PKC alpha subfamily","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"Other protein targets","Nuclear hormone receptors","Acetylcholine turnover","Cytochrome P450","Ligand-gated ion channels","Eicosanoid turnover","Catecho
lamine turnover","P-type ATPases","Kinases (EC 2.7.x.x)","B-cell lymphoma 2 (Bcl-2) protein family","G protein-coupled receptors","Peptidases and proteinases","Chromatin modifying enzymes","1C. Peroxi
some proliferator-activated receptors","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","CYP1 family","P2X receptors","CYP3 family","Prostaglandin synthases","P2A P-type ATP
ases: Ca<sup>2+</sup>-ATPases","AGC: Containing PKA",PKG,"PKC families","1A. Thyroid hormone receptors",Lipoxygenases,"Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CMGC: Con
taining CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","Neuropeptide S receptor",Atypical,"Protein kinase A (PKA) family","Protein kinase C (P
KC) family","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Eta subfamily","Delta subfamily","ERK 
subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Cellular responses to external stimuli","Immune System","Neuronal System",Hemostasis,"Cell Cycle","Metabolism of proteins","Signal Transduction",
"DNA Repair","Developmental Biology","Programmed Cell Death","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations","Infectious disease","Cellular responses to stress","Cytok
ine Signaling in Immune system","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Platelet homeostasis","Cell Cycle Checkpoints","Diseases of signal transduction by 
growth factor receptors and second messengers","Post-translational protein modification","Innate Immune System","Platelet activation","signaling and aggregation","Signaling by GPCR","DNA Double-Strand
 Break Repair","Nervous system development",Apoptosis,Mitotic,"Base Excision Repair","Generic Transcription Pathway","Phospholipid metabolism","Phase I - Functionalization of compounds","Leishmania in
fection","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Branched-chain amino acid catabolism","Neurotransmitter receptors and p
ostsynaptic signal transmission","Platelet calcium homeostasis","G1/S DNA Damage Checkpoints","FLT3 signaling in disease",SUMOylation,"Fcgamma receptor (FCGR) dependent phagocytosis","Uptake and actio
ns of bacterial toxins","Platelet Aggregation (Plug Formation)","GPCR ligand binding","GPCR downstream signalling","Toll-like Receptor Cascades","Homology Directed Repair","Axon guidance","Intrinsic P
athway for Apoptosis","M Phase","Resolution of Abasic Sites (AP sites)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Transcriptional Regulat
ion by MECP2","Glycerophospholipid biosynthesis","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","Cell recruitment (pro-inflammatory response)","Oxygen-dependent p
roline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","
Amine Oxidase reactions","Reduction of cytosolic Ca++ levels","p53-Dependent G1/S DNA damage checkpoint","Signaling by FLT3 ITD and TKD mutants","SUMO E3 ligases SUMOylate target proteins","Role of ph
ospholipids in phagocytosis","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","G alpha (i) si
gnalling events","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX1","HDR through Homologous Recombination (HRR) or Single Strand Annealing
 (SSA)","Semaphorin interactions","Activation of BH3-only proteins","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","M
ECP2 regulates transcription factors","Synthesis of PC","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Purinergic signaling in leishmaniasis infection","Biosynthesis of maresins","I
nterleukin-1 signaling","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","p53-Dependent G1 DNA Dam
age Response","STAT5 activation downstream of FLT3 ITD mutants","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infecti
on","Amine ligand-binding receptors","Visual phototransduction","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function","HDR through Homologous Recombination (HRR)","Sema4D in semaphorin signaling","Activation of BAD and translocation to mitochondria","Mitotic Anaphase","PCNA-Dependent Long P
atch Base Excision Repair","Activation of the pre-replicative complex","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","MAP3K8
 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Stabilization of p53","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cyt
okines production","Muscarinic acetylcholine receptors","Biosynthesis of DPAn-3-derived maresins","The phototransduction cascade","MAP kinase activation","Regulation of TP53 Expression and Degradation
","Homologous DNA Pairing and Strand Exchange","Sema4D mediated inhibition of cell attachment and migration","Nuclear Envelope (NE) Reassembly","Autodegradation of the E3 ubiquitin ligase COP1",Inacti
vation,"recovery and regulation of the phototransduction cascade","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Presynaptic phase of homologous DNA pairing a
nd strand exchange","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chelerythrine hydrochloride","Chelerythrine chloride",3895-92-9,3895929,UNII-7IC98TZ0PZ,UNII7IC98TZ0PZ,"Chelerythrine (chloride)",7IC98TZ0PZ,CHEMBL258893,Chelerythrinechloride,1,2-dimethoxy-12-methy
l(1,2dimethoxy12methyl(1,3)benzodioxolo(5,6-c)phenanthridiniumchlorid,6c)phenanthridiniumchlorid,T3419,T6S0052,"EMD 220285",Chelerythrine,220285}

> <pdid>
PD038954

> <targets>
{Apoptosis,Autophagy,Bcl-2 Family,PKC}

> <classes>
{Apoptosis,Autophagy,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{72311}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 37 40  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -7.7927   -6.0049    0.0000 N   0  0
   -9.0914   -5.2527    0.0000 C   0  0
  -10.3931   -5.9981    0.0000 N   0  0
  -11.6896   -5.2437    0.0000 C   0  0
  -11.6844   -3.7437    0.0000 C   0  0
  -10.3828   -2.9982    0.0000 C   0  0
   -9.0863   -3.7526    0.0000 N   0  0
  -10.3777   -1.4974    0.0000 C   0  0
  -11.6729   -0.7408    0.0000 C   0  0
  -11.6654    0.7592    0.0000 N   0  0
  -10.3626    1.5027    0.0000 C   0  0
   -9.0673    0.7462    0.0000 C   0  0
   -9.0749   -0.7538    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4848   -8.2644    0.0000 C   0  0
    3.8869   -8.2595    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
  1 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15276

> <plate>
PLATE 002

> <well>
B10

> <supplier_cmpd_name>
JNK-IN-7

> <ctcr_id>
13459

> <supplier_cmpd_id>
T3598

> <smiles>
C(=O)(Nc1cccc(c1)C(=O)Nc1ccc(cc1)Nc1nccc(n1)c1cnccc1)/C=C/CN(C)C

> <pd_targets>
{MAPK8,MAPK9,MAPK10}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","JNK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NKIN,JNK-IN-7,JNKIN7,1408064-71-0,1408064710,"JNK inhibitor",CHEMBL3393607,SCHEMBL14979768,BDBM86632,BCP13495,EX-A2476,EXA2476,MFCD25976765,ZINC87723492,AKOS030526494,CS-1554,CS1554,NCGC00379020-03,N
CGC0037902003,AS-74943,AS74943,HY-15617,HY15617,T3598}

> <pdid>
PD056648

> <targets>
{JNK1,JNK2,JNK3}

> <classes>
{MAPK}

> <pubchem_cids>
{57340685}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 19 22  0  0  0  0            999 V2000
   -2.1603   -3.7634    0.0000 O   0  0
   -0.6936   -4.0776    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    0.0063   -1.4979    0.0000 C   0  0
    1.3087   -0.7538    0.0000 C   0  0
    2.4181   -1.7622    0.0000 C   0  0
    3.9106   -1.6122    0.0000 N   0  0
    4.7867   -2.8297    0.0000 C   0  0
    6.2792   -2.6797    0.0000 C   0  0
    7.1553   -3.8973    0.0000 C   0  0
    6.5390   -5.2648    0.0000 C   0  0
    5.0465   -5.4148    0.0000 C   0  0
    4.1704   -4.1973    0.0000 C   0  0
    2.6779   -4.3472    0.0000 N   0  0
    1.8017   -3.1297    0.0000 C   0  0
    1.3162    0.7451    0.0000 C   0  0
    0.0205    1.5010    0.0000 C   0  0
   -1.2819    0.7569    0.0000 C   0  0
   -1.2887   -0.7430    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 15  3  1  0
 15  6  1  0
  5 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  4  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15277

> <plate>
PLATE 002

> <well>
B11

> <supplier_cmpd_name>
IQ-1S

> <ctcr_id>
13460

> <supplier_cmpd_id>
T3627

> <smiles>
O/N=C/1\c2c(c3nc4ccccc4nc13)cccc2

> <pd_targets>
{MAPK10,MAPK9,MAPK8,CSNK1D,PIK3CG,MKNK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase JNK subfamily",Transferase,"CK1 protein kinase group","CAMK protein kinase group","CK
1 protein kinase CK1 family","CAMK protein kinase MAPKAPK family","CAMK protein kinase MNK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","JNK subfamily","CK1: Casein kinase 1","Lipid modifying kinases","CAMK
: Calcium/calmodulin-dependent protein kinases","Casein kinase 1 (CK1) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","MAPK-Activated Protein Kinase (MAPKAPK) family","MKN subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","Activation of the AP-1 family of transcription factors","Cell Cycle",Metabolism,Mitotic,"Metabolism of lipids","Mitotic G2-G2/M phases","Phospholipid metabolism","G2/M
 Transition","PI Metabolism","Centrosome maturation","Synthesis of PIPs at the plasma membrane","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp fro
m mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Q1,IQ-1S,IQ1S,23146-22-7,23146227,"IQ-1S free acid","IQ1S free acid","11H-indeno(1,2-b)quinoxalin-11-one oxime","11Hindeno(1,2b)quinoxalin11one oxime","IQ-1S (free acid)","IQ1S (free acid)","11-nitro
so-10H-indeno(1,2-b)quinoxaline","11nitroso10Hindeno(1,2b)quinoxaline",CHEMBL3393601,CHEMBL3759098,"11H-Indeno(1,2-b)quinoxalin-11-one, oxime","11HIndeno(1,2b)quinoxalin11one, oxime",Oprea1_442614,Opr
ea1442614,Oprea1-442614,"Oprea1 442614",Oprea1_488472,Oprea1488472,Oprea1-488472,"Oprea1 488472",CBDivE_00,CBDivE00,CBDivE-00,"CBDivE 00",T3627}

> <pdid>
PD052517

> <targets>
{JNK1,JNK2,JNK3}

> <classes>
{MAPK}

> <pubchem_cids>
{619002}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 31 34  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    3.8926   -3.7566    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8926    3.7566    0.0000 Cl  0  0
    3.8976    0.7554    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2979    3.7529    0.0000 C   0  0
   -1.2955    5.2529    0.0000 C   0  0
    0.0047    6.0009    0.0000 C   0  0
    0.0102    7.5017    0.0000 C   0  0
    1.3122    8.2482    0.0000 O   0  0
    1.3177    9.7482    0.0000 C   0  0
   -1.2864    8.2560    0.0000 O   0  0
    1.3026    5.2488    0.0000 C   0  0
    1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
  6 11  1  0
 11 12  1  6
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 15 20  1  0
 20 21  2  3
 21 12  1  0
 11 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 24 29  2  3
 29 28  1  0
 29 30  1  0
 30 22  1  0
 23 31  1  0
 31  5  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15278

> <plate>
PLATE 002

> <well>
C2

> <supplier_cmpd_name>
1S,3R-RSL3

> <ctcr_id>
13563

> <supplier_cmpd_id>
T3646

> <smiles>
O=C(OC)[C@@H]1N(C(CCl)=O)[C@@H](C2=CC=C(C(OC)=O)C=C2)C3=C(C(C=CC=C4)=C4N3)C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1219810-16-8,1219810168,"1S,3R-RSL3","1S,3RRSL3","RSL3 (1S,3R-)","RSL3 (1S,3R)","RSL3 1S,3R-","RSL3 1S,3R","(1S,3R)-RSL3","(1S,3R)RSL3",SCHEMBL13402744,"(1S,3R)-RSL-3",EX-A1392,EXA1392,ZINC2094071,s8
155,AKOS030632788,CCG-269132,CCG269132,CS-5650,CS5650,HY-100218A,HY100218A,AS-55795,AS55795,C21479,Q55879537,T3646}

> <pdid>
PD003494

> <targets>
{Gpx4}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{1750826}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 21 23  0  0  0  0            999 V2000
   -0.0155   -7.4981    0.0000 C   0  0
   -0.0125   -5.9981    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    5.1954   -3.0153    0.0000 N   0  3
    6.4908   -3.7717    0.0000 O   0  0
    5.2033   -1.5153    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
M  CHG  2   9   1  11  -1
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15279

> <plate>
PLATE 002

> <well>
C3

> <supplier_cmpd_name>
KRIBB11

> <ctcr_id>
11610

> <supplier_cmpd_id>
T3652

> <smiles>
CNc1nc(c(cc1)[N+](=O)[O-])Nc1cc2c(cc1)[nH]nc2

> <pd_targets>
{HSF1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular response to heat stress","HSF1-dependent transactivation","Attenuation phase"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KRIBB11,342639-96-7,342639967,"N2-(1H-indazol-5-yl)-N6-methyl-3-nitropyridine-2,6-diamine","N2(1Hindazol5yl)N6methyl3nitropyridine2,6diamine",CHEMBL3609826,"N2-(1H-indazole-5-yl)-N6-methyl-3-nitropyr
idine-2,6-diamine","N2(1Hindazole5yl)N6methyl3nitropyridine2,6diamine","2-N-(1H-indazol-5-yl)-6-N-methyl-3-nitropyridine-2,6-diamine","2N(1Hindazol5yl)6Nmethyl3nitropyridine2,6diamine","KRIBB-11;KRIBB
 11","KRIBB11;KRIBB 11",SCHEMBL,T3652}

> <pdid>
PD069658

> <targets>
{HSF1}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{69894253}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 17 17  0  0  1  0            999 V2000
    0.9482   -0.6335    0.0000 C   0  0
    0.0353   -1.7131    0.0000 C   0  0
    0.8687   -2.8770    0.0000 C   0  0
    2.0950   -1.8900    0.0000 C   0  0
    1.7839   -0.4226    0.0000 O   0  0
    3.5362   -2.2733    0.0000 C   0  0  2  0  0  0
    4.6854   -1.1925    0.0000 C   0  0
    4.7421    0.4039    0.0000 C   0  0
    6.0917    1.0585    0.0000 O   0  0
    3.4955    1.3169    0.0000 C   0  0  2  0  0  0
    2.2598    0.5847    0.0000 C   0  0
    0.7759    0.7608    0.0000 C   0  0
    3.5685    2.8151    0.0000 C   0  0
    3.8777   -3.7348    0.0000 C   0  0
    2.7837   -4.7610    0.0000 C   0  0
    5.3133   -4.1696    0.0000 C   0  0
   -1.4634   -1.6527    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
 10 13  1  6
  6 14  1  6
 14 15  1  0
 14 16  1  0
  2 17  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15280

> <plate>
PLATE 002

> <well>
C4

> <supplier_cmpd_name>
Curdione

> <ctcr_id>
11775

> <supplier_cmpd_id>
T3411

> <smiles>
C\1=C(/CC(=O)[C@H](CC(=O)[C@H](CC1)C)C(C)C)\C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Curdione,Neocurdione,13657-68-6,13657686,"Germacr-1(10)-ene-5,8-dione","Germacr1(10)ene5,8dione",HY-N4243,HYN4243,AKOS030573581,ZINC100037270,CS-0032518,CS0032518,X1116,657C686,Q-100139,Q100139,"(3R,
6E,10S)-6,10-Dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione","(3R,6E,10S)6,10Dimethyl3propan2ylcyclodec6ene1,4dione",T3411}

> <pdid>
PD063875

> <targets>
{CYP3A4}

> <classes>
{Metabolism}

> <pubchem_cids>
{10466651}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 48 51  0  0  1  0            999 V2000
    5.1906   -3.0101    0.0000 C   0  0
    6.4880   -3.7646    0.0000 C   0  0  2  0  0  0
    6.4797   -5.2654    0.0000 C   0  0
    5.1762   -6.0094    0.0000 O   0  0
    5.1679   -7.5102    0.0000 C   0  0  2  0  0  0
    6.4613   -8.2701    0.0000 C   0  0  1  0  0  0
    6.4499   -9.7700    0.0000 C   0  0  2  0  0  0
    5.1452  -10.5102    0.0000 C   0  0  1  0  0  0
    3.8519   -9.7503    0.0000 C   0  0  2  0  0  0
    3.8632   -8.2504    0.0000 O   0  0
    2.5480  -10.4935    0.0000 C   0  0
    2.5387  -11.9935    0.0000 O   0  0
    5.1338  -12.0101    0.0000 O   0  0
    7.7432  -10.5299    0.0000 O   0  0
    7.7659   -7.5300    0.0000 O   0  0
    7.7914   -3.0206    0.0000 C   0  0  1  0  0  0
    9.0888   -3.7751    0.0000 C   0  0
   10.3914   -3.0296    0.0000 C   0  0
   11.6891   -3.7818    0.0000 C   0  0
   12.9895   -3.0341    0.0000 C   0  0
   12.9921   -1.5341    0.0000 C   0  0
   11.6944   -0.7818    0.0000 C   0  0
   10.3941   -1.5295    0.0000 C   0  0
   14.2925   -0.7864    0.0000 O   0  0
   14.2864   -3.7895    0.0000 O   0  0
   14.2816   -5.2895    0.0000 C   0  0
    7.7997   -1.5198    0.0000 C   0  0
    9.1031   -0.7757    0.0000 O   0  0
    9.1114    0.7251    0.0000 C   0  0  2  0  0  0
   10.4131    1.4706    0.0000 C   0  0  1  0  0  0
   10.4183    2.9706    0.0000 C   0  0  2  0  0  0
    9.1219    3.7252    0.0000 C   0  0  1  0  0  0
    7.8202    2.9797    0.0000 C   0  0  2  0  0  0
    7.8150    1.4797    0.0000 O   0  0
    6.5247    3.7373    0.0000 C   0  0
    6.5321    5.2373    0.0000 O   0  0
    9.1271    5.2251    0.0000 O   0  0
   11.7200    3.7161    0.0000 O   0  0
   11.7095    0.7161    0.0000 O   0  0
    3.8880   -3.7555    0.0000 C   0  0
    3.8792   -5.2556    0.0000 C   0  0
    2.5758   -5.9980    0.0000 C   0  0
    1.2811   -5.2404    0.0000 C   0  0
    1.2899   -3.7404    0.0000 C   0  0
    2.5933   -2.9980    0.0000 C   0  0
   -0.0039   -2.9798    0.0000 O   0  0
    0.0069   -1.4798    0.0000 C   0  0
   -0.0223   -5.9828    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  1
 11 12  1  0
  8 13  1  6
  7 14  1  1
  6 15  1  6
  2 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 20 25  1  0
 25 26  1  0
 16 27  1  0
 27 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 33 35  1  6
 35 36  1  0
 32 37  1  1
 31 38  1  6
 30 39  1  1
  1 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 40  1  0
 44 46  1  0
 46 47  1  0
 43 48  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15281

> <plate>
PLATE 002

> <well>
C5

> <supplier_cmpd_name>
Secoisolariciresinol diglucoside

> <ctcr_id>
12819

> <supplier_cmpd_id>
T3415

> <smiles>
C([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](Cc1cc(c(cc1)O)OC)CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)c1ccc(c(c1)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{4824482,148244-82-0,148244820,ZINC584567126,N2557,T3415,"Secoisolariciresinol diglucoside"}

> <pdid>
PD056624

> <targets>
{ROS}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{122173262}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 17 19  0  0  1  0            999 V2000
   -1.1900   -1.3200    0.0000 C   0  0  1  0  0  0
    0.0000   -2.1700    0.0000 C   0  0
    1.1200   -1.3200    0.0000 C   0  0
    0.6800    0.0400    0.0000 C   0  0  2  0  0  0
   -0.7500    0.0400    0.0000 C   0  0  2  0  0  0
   -1.9900   -0.6700    0.0000 C   0  0
   -1.9900    0.7600    0.0000 C   0  0
   -3.2934    1.5055    0.0000 C   0  0
   -4.5899    0.7511    0.0000 C   0  0
   -3.2990    3.0055    0.0000 C   0  0
   -0.7500    1.4800    0.0000 C   0  0  2  0  0  0
   -1.7800    2.5000    0.0000 O   0  0
    0.6800    1.4800    0.0000 C   0  0
    1.9300    0.7600    0.0000 C   0  0
    3.4300    0.7600    0.0000 C   0  0
   -0.4900    0.5144    0.0000 O   0  0
   -2.6144   -1.7902    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  1  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12  5  1  0
 11 13  1  0
 13 14  2  3
 14  4  1  0
 14 15  1  0
 11 16  1  1
  1 17  1  6
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15282

> <plate>
PLATE 002

> <well>
C6

> <supplier_cmpd_name>
Curcumenol

> <ctcr_id>
11776

> <supplier_cmpd_id>
T3669

> <smiles>
[C@@H]1(CC[C@@H]2[C@@]31CC(=C(C)C)[C@](O3)(C=C2C)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Curcumenol,19431-84-6,19431846,(+)-Curcumenol,(+)Curcumenol,"BRN 3094585","5-beta-Guiaia-7(11),9-dien-8-alpha-ol, 5,8-epoxy-","5betaGuiaia7(11),9dien8alphaol, 5,8epoxy",DTXSID0058011,HMS3885G10,HY-N2
259,HYN2259,ZINC1648536,8078AH,s3874,AKOS030529143,CCG-266822,CCG266822,CS-0019588,CS0019588,431C846,Q-100237,Q100237,T3669}

> <pdid>
PD056700

> <targets>
{CYP450,Cytochrome P450}

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

> <pubchem_cids>
{167812}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 20 22  0  0  0  0            999 V2000
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 12 19  1  0
  8 20  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15283

> <plate>
PLATE 002

> <well>
C7

> <supplier_cmpd_name>
Galangin

> <ctcr_id>
11489

> <supplier_cmpd_id>
T3668

> <smiles>
c1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)O)O)O

> <pd_targets>
{TIM23,CA4,CA7,BCHE,ACHE,CYP1A1,CYP2D6,ABCB1,LCK,XDH,DPP3,KMT2A,MEN1,ADORA1,CYP1B1,CYP1A2,MAPT,ABCB1A,FABG,CYP2C19,TIM10,TRPC5,CA12,MAOB,ADORA3,ADORA2A,CYP3A4,MAOA,ATP2A1,AURKB,CYP2C9,ADORA2B,CYP19A1}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Transporter,"Epigenetic regulator","Membrane receptor","Other cytosolic protein","Ion channel",Lyase,Hydrolase,"Cytochrome P450","Primary active transporter",Kinase,Oxid
oreductase,Protease,Reader,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytochrome P450 family 1","Cytochrome P450 family 2","ATP-binding cassette","Protein Kinase","Metallo prot
ease",Bromodomain,"Small molecule receptor (family A GPCR)","Transient receptor potential channel","Cytochrome P450 family 3","P-type ATPase","Cytochrome P450 family 19","Cytochrome P450 family 1A","C
ytochrome P450 family 2D","ABCB subfamily","TK protein kinase group","Metallo protease MAE clan","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 1B","Cytochrome P450 family 2C","Cyt
ochrome P450 family 3A","Calcium ATPase","Other protein kinase group","Cytochrome P450 family 19A","Cytochrome P450 1A1","Cytochrome P450 2D6","Tyrosine protein kinase Src family","Metallo protease M4
9 family","Adenosine receptor","Cytochrome P450 1B1","Cytochrome P450 2C19","Cytochrome P450 3A4","Other protein kinase AUR family","Cytochrome P450 2C9","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Ion channels","Carbonic anhydrases","Acetylcholine turnover","Cytochrome P450","ATP-binding cassette transporter family","Catalytic receptors","1.-.-.- Oxidoreductases
","Peptidases and proteinases","G protein-coupled receptors","Voltage-gated ion channels","Catecholamine turnover","P-type ATPases","CYP1 family","CYP2 family: drug metabolising subset","ABCB subfamil
y","Receptor kinases","MA: Metallo (M) Peptidases","Adenosine receptors","Transient Receptor Potential channels","CYP3 family","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases",CYP11,CYP17,CYP19,"CYP20 an
d CYP21 families","TK: Tyrosine kinase","M49: Dipeptidyl-peptidase III","Other protein kinases","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","Src family"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,Disease,"Signal Transduction","Neuronal System","Developmental Biology",Hemostasis,"Cell Cycle","O2/CO2 exchange in erythrocytes","Reversible hydration of ca
rbon dioxide","Metabolism of lipids","Biological oxidations","Abacavir transport and metabolism","Infectious disease","Metabolism of nucleotides","Signaling by GPCR","Transmission across Chemical Syna
pses","Nervous system development","Platelet homeostasis",Mitotic,"Erythrocytes take up carbon dioxide and release oxygen","Phospholipid metabolism","Phase I - Functionalization of compounds","Abacavi
r transmembrane transport","HIV Infection","Nucleobase catabolism","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Axon guidance","Leishmania infection","Biosy
nthesis of specialized proresolving mediators (SPMs)","Platelet calcium homeostasis","M Phase","Glycerophospholipid biosynthesis","Cytochrome P450 - arranged by substrate type","Host Interactions of H
IV factors","Purine catabolism","Class A/1 (Rhodopsin-like receptors)","Activation of NMDA receptors and postsynaptic events","Netrin-1 signaling","Amine Oxidase reactions","Leishmania parasite growth
 and survival","Biosynthesis of DHA-derived SPMs","Reduction of cytosolic Ca++ levels","Mitotic Metaphase and Anaphase","Synthesis of PC",Xenobiotics,"The role of Nef in HIV-1 replication and disease 
pathogenesis","Nucleotide-like (purinergic) receptors","Endogenous sterols","Post NMDA receptor activation events","Role of second messengers in netrin-1 signaling","Biogenic amines are oxidatively de
aminated to aldehydes by MAOA and MAOB","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Mitotic Anaphase","CYP2E1 reactions","Nef-mediates down modulat
ion of cell surface receptors by recruiting them to clathrin adapters","Adenosine P1 receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMD
ARs","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Separation of Sister Chromatids","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Galangin,548-83-4,548834,Norizalpinin,"3,5,7-Trihydroxyflavone","3,5,7Trihydroxyflavone","3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-one","3,5,7Trihydroxy2phenyl4Hchromen4one","3,5,7-triOH-Flavone","3,5,
7triOHFlavone","3,5,7-Trihydroxy-2-phenyl-4-benzopyrone","3,5,7Trihydroxy2phenyl4benzopyrone","4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl-","4H1Benzopyran4one, 3,5,7trihydroxy2phenyl",3,5,7-trih
ydroxy-2-phenylch,7trihydroxy2phenylch,T3668}

> <pdid>
PD001197

> <targets>
{ERK,NF-¦ÊB}

> <classes>
{MAPK,NF-¦ªb}

> <pubchem_cids>
{5281616}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 35 40  0  0  1  0            999 V2000
   -8.8666   -1.3183    0.0000 C   0  0
   -7.5595   -0.5825    0.0000 N   0  0
   -7.5437    0.9174    0.0000 C   0  0
   -6.2675   -1.3462    0.0000 C   0  0
   -4.9600   -0.6100    0.0000 C   0  0  2  0  0  0
   -3.6300   -1.3900    0.0000 C   0  0
   -2.2900   -0.6200    0.0000 C   0  0
   -0.9500   -1.3900    0.0000 N   0  0
    0.2800   -0.4900    0.0000 C   0  0
    1.5200   -1.4000    0.0000 C   0  0
    1.0400   -2.8600    0.0000 C   0  0
    1.8200   -4.2000    0.0000 C   0  0
    1.0400   -5.5400    0.0000 C   0  0
   -0.4900   -5.5300    0.0000 C   0  0
   -1.2500   -4.1900    0.0000 C   0  0
   -0.4800   -2.8600    0.0000 C   0  0
    2.8600   -0.6200    0.0000 C   0  0
    2.8600    0.9100    0.0000 C   0  0
    4.3300    1.3900    0.0000 C   0  0
    4.7956    2.8159    0.0000 O   0  0
    5.2300    0.1400    0.0000 N   0  0
    4.3300   -1.0900    0.0000 C   0  0
    4.7945   -2.5163    0.0000 O   0  0
    1.5200    1.6700    0.0000 C   0  0
    0.2800    0.7700    0.0000 C   0  0
   -0.9500    1.6700    0.0000 N   0  0
   -2.2700    0.9100    0.0000 C   0  0
   -3.6200    1.6800    0.0000 C   0  0
   -4.9500    0.9200    0.0000 O   0  0
   -0.4800    3.1200    0.0000 C   0  0
   -1.2400    4.4600    0.0000 C   0  0
   -0.4700    5.8000    0.0000 C   0  0
    1.0500    5.8000    0.0000 C   0  0
    1.8200    4.4600    0.0000 C   0  0
    1.0500    3.1200    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 16 11  1  0
 10 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 18 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  5  1  0
 26 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 24  1  0
 35 30  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15284

> <plate>
PLATE 002

> <well>
C8

> <supplier_cmpd_name>
Ruboxistaurin hydrochloride

> <ctcr_id>
1665

> <supplier_cmpd_id>
T3689

> <smiles>
CN(C)C[C@@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5cn(CCO1)c6ccccc56

> <pd_targets>
{CAMK2A,CAMK2B,CAMK2D,CAMK2G,PRKCA,PRKCH,PRKCB,PRKCD,PRKCE,PRKCG,PRKCQ,PRKCZ,PRKACA,JAK3,PKN2,PRKG2,MAP3K3,CAMKK2,PIM1,RPS6KA5,CLK4,FLT3,NUAK1,RPS6KA2,RIOK1,MYLK,LATS2,CHEK1,CHEK2,CILK1,TAOK3,TAOK1,HI
PK1,LRRK2,STK10,KIT,RPS6KA3,PIP5K1A,DYRK1A,MAPK15,SLK,FGFR1,DAPK3,BMP2K,PDPK1,PIP4K2B,MAP3K9,RPS6KB1,SRPK3,DYRK1B,GSK3B,PIM3,PKN1,MINK1,PIP5K1C,PIM2,MAP4K2,GAK,EGFR,MAP2K5,PLK4,SRPK2,STK33,DMPK,AKT3,M
AP4K1,PDGFRB,CAMK1D,RPS6KA1,CLK1,MAP2K4,CLK2,HIPK2,HIPK3,LCK,STK4,PHKG1,AURKC,RPS6KA6,PRKACB,CDK7,NUAK2,PRKD2,RPS6KA4,GRK1,PRPF4B,CAMKK1,CDK16,LATS1,GRK4,STK11,SRPK1,CDK4,MAP4K5,MAP2K6,TBK1,STK3,CIT,R
IOK3,MAP4K3,GRK7,AKT2,MAP3K2,MAP3K19,AAK1,DAPK2,HCK,TNIK,DAPK1,MARK2,CSNK2A2,SGK3,TLK1,CSNK2A1,MKNK1,ROS1,PRKCI,CDKL5,TAOK2,KDR,ALK,GSK3A,MST1R,GRK5}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CAMK protein kinase group","AGC protein kinase group","TK protein kinase group","STE protein kinase group","Other protein kinase group","CMGC protein kinas
e group","Atypical protein kinase group","TKL protein kinase group","CAMK protein kinase CAMK2 family","AGC protein kinase PKC family","AGC protein kinase PKA family","Tyrosine protein kinase JakA fam
ily","AGC protein kinase PKN family","AGC protein kinase PKG family","STE protein kinase STE11 family","Other protein kinase CAMKK family","CAMK protein kinase PIM family","AGC protein kinase RSK fami
ly","CMGC protein kinase CLK family","Tyrosine protein kinase PDGFR family","CAMK protein kinase CAMK1 family","Atypical protein kinase RIO family","CAMK protein kinase MLCK family","AGC protein kinas
e NDR family","CAMK protein kinase RAD53 family","CMGC protein kinase RCK family","STE protein kinase STE20 family","CMGC protein kinase DYRK family","TKL protein kinase LRRK family","CMGC protein kin
ase MAPK family","Tyrosine protein kinase FGFR family","CAMK protein kinase DAPK family","Other protein kinase NAK family","AGC protein kinase PDK1 subfamily","TKL protein kinase MLK family","CMGC pro
tein kinase SRPK family","CMGC protein kinase GSK family","Tyrosine protein kinase EGFR family","STE protein kinase STE7 family","Other protein kinase PLK family","CAMK protein kinase unique family","
AGC protein kinase DMPK family","AGC protein kinase AKT family","Tyrosine protein kinase Src family","CAMK protein kinase PHk family","Other protein kinase AUR family","CMGC protein kinase CDK family"
,"CAMK protein kinase PKD family","AGC protein kinase GRK family","Other protein kinase IKK family","Other protein kinase CK2 family","AGC protein kinase SGK family","Other protein kinase TLK family",
"CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Sev family","CMGC protein kinase CDKL family","AGC protein kinase PKC alpha subfamily","AGC protein kinase PKC eta subfamily","AGC protein
 kinase PKC delta subfamily","STE protein kinase MEKK2","Other protein kinase Meta subfamily","AGC protein kinase MSK subfamily","CAMK protein kinase NuaK subfamily","AGC protein kinase RSK subfamily"
,"Atypical protein kinase RIO1 subfamily","CAMK protein kinase CHK1 subfamily","CMGC protein kinase MAK","STE protein kinase TAO subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase SLK
 subfamily","CMGC protein kinase Dyrk1 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase p70 subfamily","STE protein kinase MSN subfamily","STE protein kinase KHS subfamily","AGC prote
in kinase GEK subfamily","STE protein kinase MST subfamily","CMGC protein kinase CDK7 subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase TAIRE subfamily","CAMK protein kinase LKB subfa
mily","AGC protein kinase CRIK subfamily","Atypical protein kinase RIO3 subfamily","CAMK protein kinase MARK subfamily","CAMK protein kinase MNK subfamily","AGC protein kinase PKC iota subfamily","Tyr
osine protein kinase VEGFR family","TKL protein kinase STKR family","Tyrosine protein kinase Met family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: 
Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"Lipid modifying kinases","Protein kinase C (PKC) family","Protein kinase A (PKA) family","TK: Ty
rosine kinase","Protein kinase N (PKN) family","Protein kinase G (PKG) family","STE11 family","Other protein kinases","PIM family","CAMK2 family","RSK family","CLK family","CAMK-like (CAMKL) family","
RIO family","Myosin Light Chain Kinase (MLCK) family","NDR family","RCK family","STE20 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","TKL: Tyrosine kinase-like
","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Mitogen-activated protein kinases (MAP kinases)","Death-associated kinase (DAPK) family","PDK1 family","Type II PIP kinases
 (1-phosphatidylinositol-5-phosphate 4-kinase family)","SRPK family","Glycogen synthase kinase (GSK) family","STE7 family","CAMK-unique family","DMPK family","Akt (Protein kinase B","PKB) family","CAM
K1 family","Phosphorylase kinase (PHK) family","Cyclin-dependent kinase (CDK) family","Protein kinase D (PKD) family","G protein-coupled receptor kinases (GRKs)","SGK family","MAPK-Activated Protein K
inase (MAPKAPK) family","Cyclin-dependent kinase-like (CDKL) family","Delta subfamily","Eta subfamily","Alpha subfamily","Non-receptor tyrosine kinases (nRTKs)","CAMKK family","MSK subfamily","Recepto
r tyrosine kinases (RTKs)","NuaK subfamily","RSK subfamily","RIO1 subfamily","CHK1 subfamily","TAO subfamily","HIPK subfamily","Leucine-rich repeat kinase (LRRK) family","SLK subfamily","Dyrk1 subfami
ly","Erk7 subfamily","Numb-associated kinase (NAK) family","Mixed Lineage Kinase (MLK) family","p70 subfamily","GSK subfamily","MSN subfamily","KHS subfamily","Polo-like kinase (PLK) family","GEK subf
amily","MST subfamily","Aurora kinase (Aur) family","CDK7 subfamily","Opsin/rhodopsin kinases","PRP4 subfamily","TAIRE subfamily","GRK4 subfamily","LKB subfamily","CDK4 subfamily","IKK family","Other 
DMPK family kinases","RIO3 subfamily","STE20 subfamily","NAK family","MARK subfamily","Casein kinase 2 (CK2) family","Tousled-like kinase (TLK) family","MKN subfamily","Iota subfamily","Janus kinase (
JakA) family","Meta subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","MLK subfamily","Type I RTKs: ErbB (epidermal growth
 factor) receptor family","Src family","Type XVII RTKs: ROS receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) recepto
r family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Immune System","Neuronal System",Disease,"Gene expression (Transcription)","Metabolism of RNA","DNA Repair",Metabolism,"Programmed Cell Death","Cellular responses 
to external stimuli","Developmental Biology","Vesicle-mediated transport","Muscle contraction","Transport of small molecules","Signaling by GPCR",Mitotic,"Intracellular signaling by second messengers"
,"Innate Immune System","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Signaling by Rho GTPases","MAPK family signaling cascades","Diseases of signal transduction by gr
owth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","rRNA processing","Signaling by Hippo","DNA Double-Strand Break Repair","Signali
ng by Non-Receptor Tyrosine Kinases","Metabolism of lipids",Apoptosis,"MTOR signalling","Infectious disease","Cellular responses to stress","Nervous system development","Membrane Trafficking","Cardiac
 conduction","Metabolism of carbohydrates","Ion channel transport","Death Receptor Signalling","GPCR downstream signalling","M Phase","DAG and IP3 signaling","Fcgamma receptor (FCGR) dependent phagocy
tosis","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G2-G2/M phases","Signaling by Interleukins","RHO GTPase Effectors","MAPK1/MAPK3 signaling","FLT3 signaling in disease"
,"Toll-like Receptor Cascades","Signaling by Insulin receptor","Generic Transcription Pathway","rRNA processing in the nucleus and cytosol","Homology Directed Repair","Signaling by PTK6","Neutrophil d
egranulation","Signaling by KIT in disease","Phospholipid metabolism","Mitotic G1 phase and G1/S transition","Signaling by FGFR in disease","Caspase activation via extrinsic apoptotic signalling pathw
ay","mTORC1-mediated signalling","SARS-CoV Infections","Cellular Senescence","Axon guidance","trans-Golgi Network Vesicle Budding","Signaling by NTRKs","Ion homeostasis","PIP3 activates AKT signaling"
,"HIV Infection","Glycogen metabolism","Sphingolipid metabolism","Clathrin-mediated endocytosis","Stimuli-sensing channels","Signaling by FGFR","p75 NTR receptor-mediated signalling","G alpha (i) sign
alling events","G alpha (z) signalling events","Mitotic Prophase","CaM pathway","Role of phospholipids in phagocytosis","Glutamate binding","activation of AMPA receptors and synaptic plasticity","G2/M
 Transition","Interleukin-2 family signaling","RHO GTPases activate PKNs","RAF/MAP kinase cascade","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","Signaling by
 FLT3 ITD and TKD mutants","Toll Like Receptor 5 (TLR5) Cascade","Insulin receptor signalling cascade","Transcriptional Regulation by TP53","Major pathway of rRNA processing in the nucleolus and cytos
ol","RHO GTPases activate PAKs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","PTK6 promotes HIF1A stabilization","Drug resistance of K
IT mutants","PI Metabolism","G0 and Early G1","Signaling by FGFR1 in disease","Caspase activation via Dependence Receptors in the absence of ligand","SARS-CoV-1 Infection","Oxidative Stress Induced Se
nescence","Semaphorin interactions","Golgi Associated Vesicle Biogenesis","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","Negative regulation of the PI3K/AKT network","Host Interactions o
f HIV factors","Glycogen breakdown (glycogenolysis)","HIV Life Cycle","Sphingolipid de novo biosynthesis","L1CAM interactions","G1 Phase","Toll Like Receptor 4 (TLR4) Cascade","RHO GTPases activate CI
T","Cargo recognition for clathrin-mediated endocytosis","Signaling by FGFR4","p75NTR signals via NF-kB","Visual phototransduction","Nuclear Envelope Breakdown","Calmodulin induced events","Traffickin
g of AMPA receptors","Centrosome maturation","Interleukin-15 signaling","RAS processing","Interleukin-1 signaling","Post NMDA receptor activation events","STAT5 activation downstream of FLT3 ITD mutan
ts","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Dasatinib-resistant KIT mutant
s","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","SARS-CoV-1 Genome Replication and Transcription","Activated PKN1 stimulates transcription of AR (androgen receptor) re
gulated genes KLK2 and KLK3","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to ERK5",PI5P,"PP2A and IER3 Regulate PI
3K/AKT Signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Late Phase of HIV Life Cycle","Recycling pathway of L1","Cyclin D associated events in G1","MyD88-independent TLR4 ca
scade","Negative regulation of FGFR4 signaling","p75NTR recruits signalling complexes","The phototransduction cascade","Depolymerisation of the Nuclear Lamina","Trafficking of GluR2-containing AMPA re
ceptors","Loss of proteins required for interphase microtubule organization from the centrosome","Activation of AMPK downstream of NMDARs","CREB1 phosphorylation through NMDA receptor-mediated activat
ion of RAS signaling","MAP kinase activation","PI3K Cascade","Regulation of TP53 Activity through Phosphorylation","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degra
dation","Separation of Sister Chromatids","Signaling by activated point mutants of FGFR1","Regulation of TP53 Activity through Acetylation","Replication of the SARS-CoV-1 genome","EGFR Transactivation
 by Gastrin","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","PKA-mediated phosphorylation of CREB","Transcription of the HIV genome","Activation of RA
C1 downstream of NMDARs","TRIF(TICAM1)-mediated TLR4 signaling","Nef and signal transduction","Spry regulation of FGF signaling",Inactivation,"recovery and regulation of the phototransduction cascade"
,"Loss of Nlp from mitotic centrosomes","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and 
strand exchange","Regulation of TP53 Degradation","PI5P Regulates TP53 Acetylation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Nef Mediated CD4 Down-regula
tion","RSK activation","PKA activation","HIV Transcription Elongation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","PKB-mediated events","CREB phosphorylation","Tat-mediated elongation of t
he HIV-1 transcript","PDE3B signalling","Formation of HIV-1 elongation complex containing HIV-1 Tat","Signaling by VEGF","Signaling by MST1","VEGFA-VEGFR2 Pathway","VEGFR2 mediated cell proliferation"
}

> <broad_targets>
{}

> <broad_moa>
{"PKC inhibitor"}

> <synonyms>
{Ruboxistaurin,169939-94-0,169939940,LY-333531,LY333531,"LY 333531",UNII-721809WQCP,UNII721809WQCP,721809WQCP,K00587a,"Ruboxistaurin (INN)",CHEMBL432130,LY4,1uu3,"Ruboxistaurin; LY333531",CHEMBL91829,
cid_153999,cid153999,cid-153999,"cid 153999",GTPL5263,SCHEMBL2496701,BDBM17055,DTXSID00168775,EX-A2313,EXA2313,T3689,"Ruboxistaurin hydrochloride"}

> <pdid>
PD050368

> <targets>
{PKC,"PKC BETA"}

> <classes>
{}

> <pubchem_cids>
{153999}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 28 31  0  0  0  0            999 V2000
    2.5796   -7.5040    0.0000 F   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8978    0.7496    0.0000 C   0  0
   -5.1981    1.4975    0.0000 C   0  0
   -5.2005    2.9975    0.0000 Cl  0  0
   -6.4959    0.7454    0.0000 C   0  0
   -6.4936   -0.7546    0.0000 C   0  0
   -5.1933   -1.5025    0.0000 C   0  0
   -3.8955   -0.7505    0.0000 C   0  0
   -2.5953   -1.4984    0.0000 Cl  0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    3.8864   -5.2585    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15  9  1  0
 15 16  1  0
 16 17  2  3
 17  7  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 24 25  1  0
  5 26  1  0
 26 27  1  0
 26 28  2  0
 28  2  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15285

> <plate>
PLATE 002

> <well>
C9

> <supplier_cmpd_name>
Neflamapimod

> <ctcr_id>
5006

> <supplier_cmpd_id>
T6089

> <smiles>
Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1

> <pd_targets>
{MAPK14,EPHB4,ABL1,EPHA1,PDGFRB,MAPK11,CSF1R,LCK,LYN,ABL2,EPHA2,SRC,MAPK12,MAPK13,FYN,FGR,DDR1,EPHB1,BLK,EPHA8,YES1,HCK,EPHA5,FRK,PDGFRA,HTR2A,ROS1,EPHA4,SLC6A3,SLC6A2,ADRA2B,ADRA2A,ADORA3}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Kinase,"Family A G protein-coupled receptor","Electrochemical transporter","Protein Kinase","Small molecule receptor (family A GPCR)","SLC superfamily of solute
 carriers","CMGC protein kinase group","TK protein kinase group","Monoamine receptor","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","CMGC protein kinase MAPK f
amily","Tyrosine protein kinase Eph family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase DDR family","Serot
onin receptor","Tyrosine protein kinase Sev family","Adrenergic receptor","Adenosine receptor","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors","G protein-coupled receptors","SLC superfamily of solute carriers","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Recepto
r kinases","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"Adenosine receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","Monoa
mine transporter subfamily","p38 subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIII RTKs: Ephrin receptor family","Abl family","Type III RTKs: PDGFR",CSFR
,Kit,"FLT3 receptor family","Src family","Type XVI RTKs: DDR (collagen receptor) family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{"Immune System","Developmental Biology",Disease,"Signal Transduction","Gene expression (Transcription)","Extracellular matrix organization","Innate Immune System","Nervous system development","Infect
ious disease","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Non-integrin membrane-ECM interactions","Diseases of signal tra
nsduction by growth factor receptors and second messengers","Signaling by GPCR","Disorders of transmembrane transporters","Toll-like Receptor Cascades","Axon guidance","Leishmania infection","PIP3 act
ivates AKT signaling","Generic Transcription Pathway","HIV Infection","Signaling by NTRKs","Signaling by PDGFR in disease","GPCR ligand binding","SLC transporter disorders","Toll Like Receptor 5 (TLR5
) Cascade","EPH-Ephrin signaling","Parasite infection","Negative regulation of the PI3K/AKT network","Transcriptional Regulation by VENTX","Host Interactions of HIV factors","Leishmania parasite growt
h and survival","Signaling by ROBO receptors","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","PTEN Regulation","Drug resistance of PDGFR mutants","Class A/1 (Rhodopsin-like receptor
s)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","MyD88 cascade initiated on plasma membrane","EPHB-mediated forward signali
ng","Leishmania phagocytosis","EPHA-mediated growth cone collapse",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Anti-inflammatory r
esponse favouring Leishmania parasite infection","Role of ABL in ROBO-SLIT signaling","Signalling to ERKs","RUNX1 regulates transcription of genes involved in BCR signaling","Regulation of PTEN stabil
ity and activity","Imatinib-resistant PDGFR mutants","Amine ligand-binding receptors","Nucleotide-like (purinergic) receptors","MAP kinase activation","FCGR3A-mediated phagocytosis","Nef-mediates down
 modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated IL10 synthesis","Signalling to RAS","Nef and signal transduction","Serotonin receptors",Adrenoceptors,"A
denosine P1 receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","p38MAPK events","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK11,MAPK12,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{209410-46-8,209410468,VX-745,VX745,Neflamapimod,"VX 745",VRT-031745,VRT031745,C19H9Cl2F2N3OS,UNII-TYL52QM320,UNIITYL52QM320,TYL52QM320,CHEBI:90528,"Neflamapimod (USAN)",VD-31745,VD31745,"VD-31,745","
VD31,745",hexadecylacrylate,"zlchem 1139",Kinome_3767,Kinome3767,Kinome-3767,"Kinome 3767",PubChem17468,cc-466,cc466,MLS006010281,SCHEMBL156367,CHE,T6089,S1458}

> <pdid>
PD003254

> <targets>
{"p38 MAPK",Autophagy}

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

> <pubchem_cids>
{3038525}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 41 46  0  0  0  0            999 V2000
    7.8985   12.9374    0.0000 C   0  0
    7.4375   11.5100    0.0000 N   0  0
    8.4432   10.3970    0.0000 C   0  0
    7.9821    8.9696    0.0000 C   0  0
    6.5154    8.6551    0.0000 N   0  0
    5.5098    9.7682    0.0000 C   0  0
    5.9708   11.1956    0.0000 C   0  0
    6.0519    7.2277    0.0000 C   0  0
    7.0558    6.1132    0.0000 C   0  0
    6.5925    4.6865    0.0000 C   0  0
    5.1253    4.3743    0.0000 C   0  0
    4.1214    5.4890    0.0000 C   0  0
    4.5847    6.9156    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.6608    1.8315    0.0000 O   0  0
    3.1904    2.6376    0.0000 N   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 F   0  0
   -7.7988    1.4819    0.0000 F   0  0
    7.5992    3.5734    0.0000 N   0  0
    9.0668    3.8879    0.0000 C   0  0
   10.0746    2.7769    0.0000 C   0  0
   11.5407    3.0941    0.0000 C   0  0
   11.9990    4.5223    0.0000 O   0  0
   10.9912    5.6334    0.0000 C   0  0
    9.5252    5.3162    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 29 34  1  0
 10 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15286

> <plate>
PLATE 002

> <well>
C10

> <supplier_cmpd_name>
Entrectinib

> <ctcr_id>
11490

> <supplier_cmpd_id>
T3678

> <smiles>
CN1CCN(CC1)c1cc(c(cc1)C(=O)Nc1n[nH]c2c1cc(cc2)Cc1cc(cc(c1)F)F)NC1CCOCC1

> <pd_targets>
{SRC,KDR,AURKA,TNK2,MAP4K2,IGF1R,NTRK2,FGFR3,MST1R,PTK6,RET,ROS1,GRK5,PTK2,SLK,MAP4K5,JAK1,ALK,NTRK3,NTRK1,JAK3,CSF1R,AXL,STK3,FGFR1,PRKCG,HIPK2,BTK,FER,CLK4,FYN,TAOK1,MET,TBK1,LTK,KIT,LYN,BLK,PKN2,CD
K7,FLT1,JAK2,PRKAA1,RPS6KA3,LCK,AURKB,FLT3,DAPK3,CAMK1D,SYK,PLK4,INSR,ABL1,FLT4,MAP4K4,PRKCQ,FRK,CLK2,LRRK2,EML4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","STE protein kinase group","AGC protein kinase group","TKL protein kinase group","CMGC protein kinase group","CAM
K protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","Other protein kinase AUR family","Tyrosine protein kinase Ack family","STE protein kinase STE20 fam
ily","Tyrosine protein kinase InsR family","Tyrosine protein kinase Trk family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Ret family","Tyrosin
e protein kinase Sev family","AGC protein kinase GRK family","Tyrosine protein kinase Fak family","Tyrosine protein kinase JakA family","TKL protein kinase STKR family","Tyrosine protein kinase PDGFR 
family","Tyrosine protein kinase Axl family","AGC protein kinase PKC family","CMGC protein kinase DYRK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Fer family","CMGC protein k
inase CLK family","Other protein kinase IKK family","Tyrosine protein kinase Alk family","AGC protein kinase PKN family","CMGC protein kinase CDK family","CAMK protein kinase CAMK1 family","AGC protei
n kinase RSK family","CAMK protein kinase DAPK family","Tyrosine protein kinase Syk family","Other protein kinase PLK family","Tyrosine protein kinase Abl family","TKL protein kinase LRRK family","STE
 protein kinase KHS subfamily","AGC protein kinase GRK subfamily","STE protein kinase SLK subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase MST subfamily","AGC protein kinase P
KC alpha subfamily","CMGC protein kinase HIPK subfamily","Tyrosine protein kinase SrcA","STE protein kinase TAO subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase AMPK subfamily","AG
C protein kinase RSK subfamily","STE protein kinase MSN subfamily","AGC protein kinase PKC delta subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: 
Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyrosine kinase","Other protein kinases","STE20 family","G protein-coupled receptor kinases (GRKs)","
Protein kinase C (PKC) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CLK family","Protein kinase N (PKN) family","Cyclin-dependent kinase (CDK) family","CAMK-
like (CAMKL) family","RSK family","Death-associated kinase (DAPK) family","CAMK1 family","TKL: Tyrosine kinase-like","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Aurora 
kinase (Aur) family","KHS subfamily","GRK4 subfamily","SLK subfamily","MST subfamily","Alpha subfamily","HIPK subfamily","TAO subfamily","IKK family","CDK7 subfamily","AMPK subfamily","RSK subfamily",
"Polo-like kinase (PLK) family","MSN subfamily","Delta subfamily","Leucine-rich repeat kinase (LRRK) family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Ack
 family","Type II RTKs: Insulin receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth fa
ctor) receptor family","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors","Fak family","Janus kinase (JakA) family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type III RTKs: P
DGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Tec family","Fer family","Syk family","Abl family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,"Cell Cycle","Developmental Biology","Immune System","Neuronal System","Programmed Cell Death","Cellular responses to external stimuli"
,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"Nervous system development","Sig
naling by GPCR","Infectious disease","Cytokine Signaling in Immune system","Signaling by Hippo","Transmission across Chemical Synapses","Innate Immune System","Signaling by Rho GTPases",Apoptosis,"Int
racellular signaling by second messengers","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by VEGF","Generic Transcription Pathway","Signali
ng by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by FGFR in disease","Signaling by MST1","Mitotic G1 phase and G1/S transition","Axon guidance","GPCR downstream signalling","Leis
hmania infection","Interferon Signaling","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by SCF-KIT","HIV Infection","M Phase","Toll-like Recep
tor Cascades","Signaling by KIT in disease","RHO GTPase Effectors","Signaling by Insulin receptor","Caspase activation via extrinsic apoptotic signalling pathway","Mitotic G2-G2/M phases","PIP3 activa
tes AKT signaling","Cellular Senescence","Signaling by PTK6","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","IGF1R signaling cascade","Signaling by FGFR3 in di
sease","G1 Phase","RET signaling","G alpha (q) signalling events","Parasite infection","Antiviral mechanism by IFN-stimulated genes","Signaling by NTRK3 (TRKC)","Interleukin-2 family signaling","Trans
criptional Regulation by VENTX","Signaling by FGFR1 in disease","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Host Interactions of HIV factors","Mitotic Metaphase and Ana
phase","Semaphorin interactions","Toll Like Receptor 4 (TLR4) Cascade","Drug resistance of KIT mutants","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","RHO GTPases act
ivate PKNs","HIV Life Cycle","VEGF ligand-receptor interactions","Toll Like Receptor 5 (TLR5) Cascade","Insulin receptor signalling cascade","Caspase activation via Dependence Receptors in the absence
 of ligand","G2/M Transition","Negative regulation of the PI3K/AKT network","Oxidative Stress Induced Senescence","G alpha (i) signalling events","PTEN Regulation","PTK6 promotes HIF1A stabilization",
"Signalling to ERKs","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity","IRS-related events triggered by IGF1R","Activation of TRKA receptors","Signaling by FGFR3 point mutants in canc
er","Cyclin D associated events in G1","Leishmania phagocytosis","ISG15 antiviral mechanism","Activated NTRK3 signals through PI3K","Interleukin-15 signaling","FGFR1 mutant receptor activation","Traff
icking of AMPA receptors","The role of Nef in HIV-1 replication and disease pathogenesis","Mitotic Anaphase","Sema4D in semaphorin signaling","MyD88-independent TLR4 cascade","Dasatinib-resistant KIT 
mutants","Anti-inflammatory response favouring Leishmania parasite infection","RUNX1 regulates transcription of genes involved in BCR signaling","Late Phase of HIV Life Cycle","VEGF binds to VEGFR lea
ding to receptor dimerization","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","Centrosome maturation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Visual phototransduction
","Regulation of PTEN stability and activity","Signalling to RAS","Regulation of TP53 Activity through Phosphorylation","NGF-independant TRKA activation","FGFR3 mutant receptor activation","FCGR3A-med
iated phagocytosis","Prolonged ERK activation events","Signaling by activated point mutants of FGFR1","Trafficking of GluR2-containing AMPA receptors","Nef and signal transduction","Separation of Sist
er Chromatids","Sema4D mediated inhibition of cell attachment and migration","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated IL10 synthesis","Transcription of the HIV genome","MAP kinase activ
ation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","PI3K Cascade","Loss of proteins required for interphase microtubule organization from the centr
osome","The phototransduction cascade","p38MAPK events","Signaling by activated point mutants of FGFR3","ARMS-mediated activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","HIV Transcrip
tion Elongation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes",Inactivation,"recovery and regulation of the phototran
sduction cascade","Tat-mediated elongation of the HIV-1 transcript","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1108743-60-7,1108743607,"1108743 60 7",NMS-E628,NMSE628,"NMS E628",RXDX-101,RXDX101,"RXDX 101","Entrectinib (RXDX-101)","Entrectinib (RXDX101)","Entrectinib (RXDX 101)",Rozlytrek,UNII-L5ORF0AN1I,UNII
L5ORF0AN1I,"UNII L5ORF0AN1I",L5ORF0AN1I,"Entrectinib (USAN:INN)","Rozlytrek (TN)",YMX,"Entrectinib, 95",Kinome_2659,Kinome2659,Kinome-2659,"Kinome 2659",Entrectinib(rxdx-101),Entrectinib(rxdx101),"Ent
rectinib(rxdx 101)","Entrectinib; NMS-E628","Entrectinib; NMSE628","Entrectinib; NMS E628","Entrectinib (JA",T3678,Entrectinib}

> <pdid>
PD012826

> <targets>
{"Trk receptor",ALK,ROS1,TrkA,TrkB,TrkC,Autophagy,ROS,"Trk Receptor"}

> <classes>
{Angiogenesis,Immunology/Inflammation,Tyrosine Kinase/Adaptors,Autophagy,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25141092}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 45 49  0  0  0  0            999 V2000
    3.8983   -0.7566    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 C   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
   -8.9246   -1.2701    0.0000 C   0  0
  -10.3998   -1.5420    0.0000 F   0  0
   -7.9520   -2.4120    0.0000 F   0  0
   -9.4270   -2.6835    0.0000 F   0  0
   -9.8635    3.8419    0.0000 C   0  0
   -9.5287    4.7843    0.0000 F   0  0
  -11.3387    3.5705    0.0000 F   0  0
  -10.5121    4.6031    0.0000 F   0  0
   -4.8211    4.6570    0.0000 C   0  0
   -3.9442    5.8750    0.0000 C   0  0
   -4.5573    7.2440    0.0000 C   0  0
   -3.6784    8.4595    0.0000 C   0  0
   -2.1863    8.3061    0.0000 C   0  0
   -1.5731    6.9372    0.0000 C   0  0
   -2.4520    5.7217    0.0000 C   0  0
   -1.3044    9.5205    0.0000 C   0  0
    0.1876    9.3650    0.0000 O   0  0
   -1.9152   10.8905    0.0000 N   0  0
   -1.6193    3.9804    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
    1.4824    7.2371    0.0000 O   0  0
    1.0592    8.6761    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13  9  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 11 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 29  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 10 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 38  1  0
 41 44  1  0
 44 45  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15287

> <plate>
PLATE 002

> <well>
C11

> <supplier_cmpd_name>
Apoptozole

> <ctcr_id>
11618

> <supplier_cmpd_id>
T3293

> <smiles>
COC1=CC=C(C=C1)C2=C(N(C(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)CC4=CC=C(C=C4)C(=O)N)C5=CC=C(C=C5)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Apoptozole,1054543-47-3,1054543473,"Apoptosis Activator VII",UNII-WD0EH16QCD,UNIIWD0EH16QCD,WD0EH16QCD,"Apoptosis Activator VII, Apoptozole",SCHEMBL2105872,CHEMBL3416503,BCP18667,EX-A1200,EXA1200,MFC
D19443178,s8365,ZINC68107504,AKOS032944946,CCG-270274,CCG270274,CS-5990,CS5990,NCGC00386734-01,NCGC0038673401,A,T3293}

> <pdid>
PD016413

> <targets>
{HSC70,HSP70,Apoptosis,HSP}

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

> <pubchem_cids>
{24894064}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 33 36  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1875    2.6385    0.0000 C   0  0
   -4.6545    2.9516    0.0000 F   0  0
   -2.1832    3.7527    0.0000 F   0  0
   -3.6501    4.0654    0.0000 F   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -2.2737   -3.8235    0.0000 C   0  0
   -2.8432   -5.2111    0.0000 C   0  0
   -4.3298   -5.4118    0.0000 C   0  0
   -4.8967   -6.8014    0.0000 C   0  0
   -3.9780   -7.9871    0.0000 O   0  0
   -6.3829   -7.0046    0.0000 N   0  0
   -5.2468   -4.2247    0.0000 C   0  0
   -6.7345   -4.4224    0.0000 N   0  0
   -7.6504   -3.2334    0.0000 C   0  0
   -9.1376   -3.4288    0.0000 C   0  0
  -10.0505   -2.2386    0.0000 C   0  0
   -9.4762   -0.8529    0.0000 C   0  0
  -10.3891    0.3374    0.0000 O   0  0
   -7.9890   -0.6574    0.0000 C   0  0
   -7.0761   -1.8476    0.0000 C   0  0
   -4.6773   -2.8370    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 26  1  0
 24 33  2  0
 33 17  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15288

> <plate>
PLATE 002

> <well>
D2

> <supplier_cmpd_name>
SNX-2112

> <ctcr_id>
7518

> <supplier_cmpd_id>
T6305

> <smiles>
CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(=O)N)c(NC4CCC(O)CC4)c3

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1,HSP90B1}

> <pathway_gtopdb>
{"Other cytosolic protein","Other membrane protein"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Immune System","The citric acid (TCA) cycle and respiratory electron transport",Mitotic,"Cytokine Signaling in Immune system","Respiratory electron transport","ATP synthesis 
by chemiosmotic coupling","and heat production by uncoupling proteins.","Mitotic G2-G2/M phases","Signaling by Interleukins","G2/M Transition","Interleukin-4 and Interleukin-13 signaling","The role of
 GTSE1 in G2/M progression after G2 checkpoint","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{SCHEMBL12685879,SNX-2112,SNX2112,"SNX 2112",908112-43-6,908112436,"908112 43 6",PF-04928473,PF04928473,"PF 04928473",UNII-10C9P3FFOW,UNII10C9P3FFOW,"UNII 10C9P3FFOW",CHEMBL560895,CHEMBL561224,10C9P3F
FOW,"SNX-2112 (PF-04928473)","SNX2112 (PF04928473)",S2639}

> <pdid>
PD003353

> <targets>
{HSP}

> <classes>
{}

> <pubchem_cids>
{24772860}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 13 13  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  6  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15289

> <plate>
PLATE 002

> <well>
D3

> <supplier_cmpd_name>
Hydroumbellic acid

> <ctcr_id>
12682

> <supplier_cmpd_id>
T3737

> <smiles>
OC(=O)CCc1c(O)cc(O)cc1

> <pd_targets>
{PPO2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3-(2,4-dihydroxyphenyl)propanoic acid","3(2,4dihydroxyphenyl)propanoic acid",5631-68-5,5631685,"3-(2,4-Dihydroxyphenyl)propionic acid","3(2,4Dihydroxyphenyl)propionic acid","Hydroumbellic acid","Ben
zenepropanoic acid, 2,4-dihydroxy-","Benzenepropanoic acid, 2,4dihydroxy","2,4-Dihydroxybenzenepropanoic acid","2,4Dihydroxybenzenepropanoic acid",CHEMBL228155,3-(2,3(2,4-Dihydroxyphenyl)Propionic,4Di
hydroxyphenyl)Propionic,T3737}

> <pdid>
PD065360

> <targets>
{Tyrosinase}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{96384}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 S   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3015   -2.2494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0095   -6.0029    0.0000 C   0  0
   -0.0126   -7.5029    0.0000 C   0  0
   -1.3132   -8.2502    0.0000 C   0  0
   -1.3193   -9.7510    0.0000 N   0  0
   -2.6217  -10.4969    0.0000 C   0  0
   -3.9179   -9.7420    0.0000 O   0  0
   -2.6279  -11.9977    0.0000 C   0  0
   -3.9302  -12.7436    0.0000 C   0  0
   -3.9364  -14.2444    0.0000 C   0  0
   -5.1517  -15.1017    0.0000 S   0  0
   -4.6911  -16.5293    0.0000 C   0  0
   -3.1911  -16.5324    0.0000 C   0  0
   -2.7246  -15.1068    0.0000 C   0  0
   -5.5717  -17.7414    0.0000 N   0  3
   -7.0635  -17.5842    0.0000 O   0  5
   -4.9625  -19.1121    0.0000 O   0  0
   -2.6106   -7.4975    0.0000 C   0  0
   -2.6076   -5.9975    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 24 27  1  0
 27 28  1  0
 27 29  2  0
 16 30  1  0
 30 31  2  0
 31 13  1  0
M  CHG  2  27   1  28  -1
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15290

> <plate>
PLATE 002

> <well>
D4

> <supplier_cmpd_name>
Necrosulfonamide

> <ctcr_id>
8265

> <supplier_cmpd_id>
T6904

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>
PD003384

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

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
{1566236}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 22 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4965    5.2441    0.0000 O   0  0
   -5.1964    5.9922    0.0000 C   0  0
   -9.0998    0.7454    0.0000 O   0  0
  -10.3977    1.4972    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15291

> <plate>
PLATE 002

> <well>
D5

> <supplier_cmpd_name>
TMS

> <ctcr_id>
11806

> <supplier_cmpd_id>
T3585

> <smiles>
COc1cc(c(cc1)/C=C/c1cc(cc(c1)OC)OC)OC

> <pd_targets>
{CYP1A1,CYP1A2,CYP1B1,POL}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Hydrolase,"Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 family 1B","Cytochrome P450 1A1","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"Endogenous sterols","Aromatic amines can be N-hydroxylated or
 N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{24144-92-1,24144921,tms,"2,3',4,5'-tetramethoxystilbene","2,3',4,5'tetramethoxystilbene","(E)-1-(3,5-Dimethoxystyryl)-2,4-dimethoxybenzene","(E)1(3,5Dimethoxystyryl)2,4dimethoxybenzene","2,4,3',5'-te
tramethoxystilbene","2,4,3',5'tetramethoxystilbene","(E)-2,3',4,5'-tetramethoxystilbene","(E)2,3',4,5'tetramethoxystilbene",CHEMBL46909,20578-92-1,20578921,1-((E)-2-(2,1((E)2(2,4-dimethoxyphenyl)ethen
yl)-3,4dimethoxyphenyl)ethenyl)3,5-dimethoxybenzen,5dimethoxybenzen,T3585,TMS}

> <pdid>
PD021493

> <targets>
{"CYP450 1B1"}

> <classes>
{Metabolism}

> <pubchem_cids>
{5354004}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 33 37  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 C   0  0
    4.8054   -4.6666    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    5.5263    4.9023    0.0000 N   0  0
    6.9849    5.2556    0.0000 C   0  0
    8.0193    4.1692    0.0000 O   0  0
    7.4092    6.6952    0.0000 C   0  0
    8.8679    7.0484    0.0000 S   0  0
    9.2922    8.4880    0.0000 C   0  0
   10.7496    8.8432    0.0000 C   0  0
   11.1707   10.2829    0.0000 C   0  0
   10.1345   11.3675    0.0000 C   0  0
    8.6772   11.0124    0.0000 C   0  0
    8.2560    9.5727    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 21  1  0
 21 22  2  0
 22  6  1  0
  5 23  1  0
 23 24  2  0
 24  3  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 32 33  2  0
 33 25  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15292

> <plate>
PLATE 002

> <well>
D6

> <supplier_cmpd_name>
SecinH3

> <ctcr_id>
7644

> <supplier_cmpd_id>
T6664

> <smiles>
COc1nn(c2ccc(NC(=O)CSc3ccccc3)cc2)c(n1)c4ccc5OCOc5c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SecinH3,853625-60-2,853625602,"Secin H3","Cytohesins Inhibitor SecinH3","Secin-H3; Secin H3","SecinH3; Secin H3",MLS001065919,SCHEMBL7899934,CHEMBL1731533,CHEBI:92787,DTXSID80359866,HMS2211A12,HMS335
5D10,ZINC696906,BCP29753,EX-A2438,EXA2438,s7685,AKOS024457312,CCG-265025,CCG265025,CS-8203,CS8203,NCGC0,T6664,nan}

> <pdid>
PD015719

> <targets>
{"GDP/GTP Exchange Factor Inhibitor"}

> <classes>
{}

> <pubchem_cids>
{1029232}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15293

> <plate>
PLATE 002

> <well>
D7

> <supplier_cmpd_name>
Deoxyarbutin

> <ctcr_id>
127

> <supplier_cmpd_id>
T6463

> <smiles>
Oc1ccc(OC2CCCCO2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"tyrosinase inhibitor"}

> <synonyms>
{ARBUTI,Deoxyarbutin,53936-56-4,53936564,4-((Tetrahydro-2H-pyran-2-yl)oxy)phenol,4((Tetrahydro2Hpyran2yl)oxy)phenol,4-(oxan-2-yloxy)phenol,4(oxan2yloxy)phenol,"Tetrahydropyranyloxy phenol",4-(Tetrahyd
ro-2H-pyran-2-yloxy)phenol,4(Tetrahydro2Hpyran2yloxy)phenol,"Phenol, 4-((tetrahydro-2H-pyran-2-yl)oxy)-","Phenol, 4((tetrahydro2Hpyran2yl)oxy)",4-((2-Tetrahydropyranyl)oxy)phenol,4((2Tetrahydropyranyl
)oxy)phenol,MFCD099709,T6463,S4132}

> <pdid>
PD010428

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11745519}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 21 23  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20 10  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15294

> <plate>
PLATE 002

> <well>
D8

> <supplier_cmpd_name>
Calycosin

> <ctcr_id>
12680

> <supplier_cmpd_id>
T3923

> <smiles>
COc1ccc(cc1O)C3=COc2cc(O)ccc2C3=O

> <pd_targets>
{MAPT,NPC1,KDM4E,DYRK1A,RAB9A,POLB}

> <pathway_gtopdb>
{"Other cytosolic protein",Transporter,"Epigenetic regulator",Enzyme,Eraser,Kinase,Hydrolase,"Lysine demethylase","Protein Kinase","Jumonji domain-containing","CMGC protein kinase group","CMGC protein
 kinase DYRK family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","SLC65 NPC-type cholesterol transporters","1.14.11.- Histone demethylases","CMGC: Contai
ning CDK",MAPK,GSK3,"CLK families","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{"Neuronal System","Transport of small molecules","Cell Cycle","Signal Transduction","DNA Repair","Transmission across Chemical Synapses","Plasma lipoprotein assembly",remodeling,"and clearance",Mitot
ic,"Signaling by Rho GTPases","Base Excision Repair","Neurotransmitter receptors and postsynaptic signal transmission","Plasma lipoprotein clearance","Mitotic G1 phase and G1/S transition","Rho GTPase
 cycle","Resolution of Abasic Sites (AP sites)","Activation of NMDA receptors and postsynaptic events","LDL clearance","G0 and Early G1","RHOBTB GTPase Cycle","Resolution of AP sites via the multiple-
nucleotide patch replacement pathway","Post NMDA receptor activation events","RHOBTB3 ATPase cycle","PCNA-Dependent Long Patch Base Excision Repair","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Calycosin,20575-57-9,20575579,3'-hydroxyformononetin,3'hydroxyformononetin,7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one,7hydroxy3(3hydroxy4methoxyphenyl)chromen4one,UNII-09N3E8P7TA,UNII09N3E8
P7TA,7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one,7hydroxy3(3hydroxy4methoxyphenyl)4Hchromen4one,"3',7-dihydroxy-4'-methoxyisoflavone","3',7dihydroxy4'methoxyisoflavone",09N3E8P7TA,CHEBI:1
7793,7-hydroxy-3-(3,7hydroxy3(3,T3923}

> <pdid>
PD063804

> <targets>
{Tyrosinase}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{5280448}

$$$$
TargetMol_L2900_Oxidation and Reduction compound library
  SciTegic11012413002D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5800   -0.0304    0.0000 C   0  0
    1.2638    2.2496    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  1  0
  9 11  1  0
M  END
> <name>
TargetMol_L2900_Oxidation and Reduction compound library

> <id>
15295

> <plate>
PLATE 002

> <well>
D9

> <supplier_cmpd_name>
2,2,6,6-Tetramethylpiperidinooxy

> <ctcr_id>
13687

> <supplier_cmpd_id>
T5363

> <smiles>
ON1C(C)(C)CCCC1(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,2,6,6tetramethylpiperidin1ol",7031-93-8,7031938,"1-hydroxy-2,2,6,6-tetramethylpiperidine","1hydroxy2,2,6,6tetramethylpiperidine","Piperidinol, 2,2,6,6-tetramethyl-","Piperidinol, 2,2,6,6tetramethy
l","Piperidine, 1-hydroxy-2,2,6,6-tetramethyl-","Piperidine, 1hydroxy2,2,6,6tetramethyl","1-Piperidinyloxy, 2,2,6,6-tetramethyl- (9CI)","1Piperidinyloxy, 2,2,6,6tetramethyl (9CI)",SCHEMBL5346,2,6,6-te
tramethyl-1-pi,6tetramethyl1pi,T5363,"2,2,6,6-Tetramethylpiperidinooxy"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{549976}

$$$$
