MonarchInit/C3PO huggingface dataset:
Compound: 9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILES: C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3
Compound: 3-[2-(ethylamino)-1-hydroxyethyl]phenol
SMILES: CCNCC(C1=CC(=CC=C1)O)O
Compound: 2-amino-2-(2-chlorophenyl)-1-cyclohexanone
SMILES: C1CCC(C(=O)C1)(C2=CC=CC=C2Cl)N
Compound: LSM-1306
SMILES: CC(=O)C1C(=O)[C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C
Compound: N-[(1-ethyl-3-pyrrolidinyl)methyl]-2-methoxy-5-sulfamoylbenzamide
SMILES: CCN1CCC(C1)CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
Compound: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylimidazole
SMILES: CCN1C=CN=C1CC2COC3=CC=CC=C3O2
Compound: LSM-1309
SMILES: CO[C@@H]1CC2C3(C=C1)C(CN2CC4=C(C5=C(C=C34)OCO5)OC)O
Compound: 6-(3,5-dimethyl-4-isoxazolyl)-N-[1-(2-furanyl)ethyl]-4-quinazolinamine
SMILES: CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N=CN=C3NC(C)C4=CC=CO4
Compound: LSM-1312
SMILES: C1=CC=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=NC=NC(=C25)N(C(=O)C6=CC=CC=C6)C(=O)C7=CC=CC=C7
Compound: LSM-1313
SMILES: C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C9C%10%11CCN(C(C%10(C8)O)CC%12=C%11C(=C(C=C%12)O)O9)CC%13CC%13
Compound: 2-propan-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one
SMILES: CC(C)C1COC2=C(O1)C=C3C=CC(=O)OC3=C2
Compound: LSM-1315
SMILES: CCOC(=O)CC(=O)NC1=C2C(C3=C(C=CC4=CC=CC=C43)OC2=NC=N1)C5=CC=CC=C5
Compound: N-[1,2-dimethoxy-10-(methylthio)-9-oxo-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILES: CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Compound: 3-(2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl)phenol
SMILES: CN1CCC2(CC3=NC4=CC=CC=C4C=C3CC2C1)C5=CC(=CC=C5)O
Compound: LSM-1318
SMILES: CC(=O)O[C@@H]1C[C@]2(C(CCC2=O)C3=C1[C@]4([C@H](OC(=O)C5=COC(=C54)C3=O)COC)C)C
Compound: N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILES: CN(CCC1=CC(=C(C=C1)Cl)Cl)CC(COC2=CC=C(C=C2)NS(=O)(=O)C)O
Compound: [4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]-(2-furanyl)methanone
SMILES: CC1CCC2=C(C1)SC3=NC(=NC(=C23)N4CCN(CC4)C(=O)C5=CC=CO5)C
Compound: 6-[(3-methoxyphenyl)methyl]-4-methyl-2-methylsulfinyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone
SMILES: CN1C2=C(C3=C1C(=O)N(N=C3)CC4=CC(=CC=C4)OC)SC(=C2)S(=O)C
Compound: 1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-indazolecarboxamide
SMILES: CN1C2CCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C
Compound: [1-[(5-methyl-1-propyl-4-pyrazolyl)methyl]-3-piperidinyl]-(3-propan-2-yloxyphenyl)methanone
SMILES: CCCN1C(=C(C=N1)CN2CCCC(C2)C(=O)C3=CC(=CC=C3)OC(C)C)C
Compound: N-(2,4,6-trimethylphenyl)-3-bicyclo[2.2.1]heptanecarboxamide
SMILES: CC1=CC(=C(C(=C1)C)NC(=O)C2CC3CCC2C3)C
Compound: [1-[(1-ethyl-4-pyrazolyl)methyl]-3-piperidinyl]-[3-(trifluoromethyl)phenyl]methanone
SMILES: CCN1C=C(C=N1)CN2CCCC(C2)C(=O)C3=CC(=CC=C3)C(F)(F)F
Compound: (5R,6R)-6-[[[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)C(C(S4)(C)C)C(=O)O
Compound: LSM-1328
SMILES: C1C2C3C4C1C5C2C6C3C4C5(N6CCC7=CC(=CC=C7)F)O
Compound: LSM-1330
SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4
Compound: 5-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-4-ene
SMILES: C1CC2CCC(N2)C(=C1)C3=CN=C(C=C3)Cl
Compound: (13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILES: C[C@]12CCC3C(C1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC
Compound: 2-aminopropanoic acid [1-(4-chlorophenyl)-2-methylpropan-2-yl] ester
SMILES: CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N
Compound: 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c][2]benzopyran-6-one
SMILES: COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O
Compound: butanoic acid [(4aS,5R,6R,7aR)-2-hydroxy-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphorin-5-yl] ester
SMILES: CCCC(=O)NC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]4COP(=O)(O[C@H]4O3)O)OC(=O)CCC
Compound: 2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)O
Compound: 2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid
SMILES: CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4
Compound: 1-(4-fluorophenyl)-4-[4-(5-fluoro-2-pyrimidinyl)-1-piperazinyl]-1-butanol
SMILES: C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=NC=C(C=N3)F
Compound: 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carboxylic acid propan-2-yl ester
SMILES: CC(C)OC(=O)C1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)O
Compound: butanoic acid [(4aR,7R,7aR)-2-hydroxy-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester
SMILES: CCCC(=O)NC1=NC=NC2=C1N=CN2C3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC
Compound: 4-[(1R)-1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol
SMILES: CC(COC1=CC=CC=C1)NC(C)[C@@H](C2=CC=C(C=C2)O)O
Compound: 3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILES: COC1=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC)OC5CCOC5
Compound: LSM-1348
SMILES: COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C(=C2C(=O)C(C(=O)O2)C3=CC=CC=C3)C4=CC=CC=C4
Compound: 12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one
SMILES: CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O
Compound: 1-[5-(thiophen-2-ylmethoxy)-1H-indol-3-yl]-2-propanamine
SMILES: CC(CC1=CNC2=C1C=C(C=C2)OCC3=CC=CS3)N
Compound: 8-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILES: C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCNCC3COC4=CC=CC=C4O3
Compound: LSM-1353
SMILES: CN1C[C@@]2([C@H]3[C@H]1[C@@H]4C2CC([C@@]35C6=CC=CC=C6NC5=O)OC4)C=C
Compound: 2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]-1-oxo-5-isoquinolinyl]oxy]propanoic acid ethyl ester
SMILES: CCOC(=O)C(C)OC1=CC=CC2=C1C=CN(C2=O)CC(=O)NC3=CC=C(C=C3)OC
Compound: (4-chlorophenyl)-[4-(7-chloro-4-quinolinyl)-2-methyl-1-piperazinyl]methanone
SMILES: CC1CN(CCN1C(=O)C2=CC=C(C=C2)Cl)C3=C4C=CC(=CC4=NC=C3)Cl
Compound: N-[4-[[2-methoxy-5-[4-oxo-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]acetamide
SMILES: CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CC=C5)OC
Compound: 7-hydroxyimino-1,7a-dihydrocyclopropa[b][1]benzopyran-1a-carboxylic acid ethyl ester
SMILES: CCOC(=O)C12CC1C(=NO)C3=CC=CC=C3O2
Compound: 6-[(3-aminophenyl)methyl]-4-methyl-2-methylsulfinyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone
SMILES: CN1C2=C(C3=C1C(=O)N(N=C3)CC4=CC(=CC=C4)N)SC(=C2)S(=O)C
Compound: 2-(3-chloro-N-(2-chloro-1-oxoethyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
SMILES: COC1=CC=C(C=C1)C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)Cl)C(=O)CCl
Compound: (8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrobenzofuro[6,5-f][1,3]benzodioxol-8-one
SMILES: CC1OCC2C(O1)C(C(C(O2)OC3C4[C@@H]([C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)C(=O)CO4)O)O
Compound: (13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILES: C[C@]12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
Compound: 2-(4-chloro-N-(2-chloro-1-oxoethyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
SMILES: COC1=CC=C(C=C1)C(C(=O)NC2CCCCC2)N(C3=CC=C(C=C3)Cl)C(=O)CCl
Compound: (13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES: C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=C3C=CC(=C4)O
Compound: acetic acid (4,8,9,10-tetraacetyloxy-6a-hydroxy-7,11b-dihydro-6H-indeno[2,1-c][1]benzopyran-3-yl) ester
SMILES: CC(=O)OC1=C(C2=C(C=C1)C3C4=CC(=C(C(=C4CC3(CO2)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Compound: 7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide
SMILES: CC(C=C(C)C=CC(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C
Compound: LSM-1372
SMILES: CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC
Compound: carbamic acid (6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl) ester
SMILES: CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC
Compound: 9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h][1]benzopyran-2-one
SMILES: CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)C
Compound: 2-[(4-methylphenyl)thio]-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILES: CC1=CC=C(C=C1)SC(C)C(=O)NC2=NC=NN2
Compound: LSM-1379
SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5
Compound: 3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]-9-purinyl]-N-methyl-2-oxolanecarboxamide
SMILES: CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)I)O)O
Compound: N-(2,4-dimethylphenyl)-3-bicyclo[2.2.1]heptanecarboxamide
SMILES: CC1=CC(=C(C=C1)NC(=O)C2CC3CCC2C3)C
Compound: 2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid
SMILES: C1=CC(=CC=C1NC(=O)CC(C(=O)O)N)OC2=CC(=C(C=C2Br)F)F
Compound: 2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(thiophen-2-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILES: CC1=C(C(=CC=C1)C)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CS5)OC
Compound: 1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILES: COC1=C(C=C(C=C1)CC2C3CCC(=O)C=C3CCN2)O
Compound: LSM-1385
SMILES: C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8O6
Compound: 4-[5-(3-hydroxy-4-oxo-1,2-dihydroquinazolin-2-yl)-2-furanyl]benzonitrile
SMILES: C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)C4=CC=C(C=C4)C#N)O
Compound: 2-[cyclohexyl(oxo)methyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILES: C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2
Compound: sulfuric acid [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ester
SMILES: C[C@]12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
Compound: 8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one
SMILES: CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C
Compound: 4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylic acid but-2-ynyl ester
SMILES: CC#CCOC(=O)C1=C(N=C2C(=C1N)C3=C(S2)CC(CC3)O)C
Compound: 3,3-dimethyl-3aH-benzo[g]indole-2,4,5-trione
SMILES: CC1(C2C(=NC1=O)C3=CC=CC=C3C(=O)C2=O)C
Compound: 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
SMILES: CN1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
Compound: LSM-1395
SMILES: CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)C(=O)OC)CC)OC)C(=O)OC)O
Compound: sinensetin
SMILES: COc1ccc(cc1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1
Compound: 2-methyl-1,1,4-trioxo-N-(2-pyridinyl)-3H-thieno[2,3-e]thiazine-3-carboxamide
SMILES: CN1C(C(=O)C2=C(S1(=O)=O)C=CS2)C(=O)NC3=CC=CC=N3
Compound: N,N-dimethyl-3-phenyl-3-(2-pyridinyl)-1-propanamine
SMILES: CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2
Compound: acetic acid (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) ester
SMILES: CC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C
Compound: 2-[[3-(4-morpholinylmethyl)-2H-1-benzopyran-8-yl]oxymethyl]morpholine
SMILES: C1COC(CN1)COC2=CC=CC3=C2OCC(=C3)CN4CCOCC4
Compound: LSM-1400
SMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
Compound: N-[(5-fluoro-8-hydroxy-7-quinolinyl)-thiophen-2-ylmethyl]acetamide
SMILES: CC(=O)NC(C1=CC=CS1)C2=CC(=C3C=CC=NC3=C2O)F
Compound: 3-amino-2-(4-chlorophenyl)-1-propanesulfonic acid
SMILES: C1=CC(=CC=C1C(CN)CS(=O)(=O)O)Cl
Compound: benzoic acid [3,4-dibenzoyloxy-5-(2,4-dioxo-5-propan-2-yl-1-pyrimidinyl)-2-oxolanyl]methyl ester
SMILES: CC(C)C1=CN(C(=O)NC1=O)C2C(C(C(O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
Compound: 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILES: C1CC2=CC=CC=C2C(=O)C1CNCCC3=CC=C(C=C3)O
Compound: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC
Compound: 1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-(methylamino)ethanol
SMILES: CNCC(C1=CC(=C(C=C1F)OCC2=CC=CC=C2)OCC3=CC=CC=C3)O
Compound: (2S,3R)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3C2C[C@@H]1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Compound: LSM-1411
SMILES: C1CCN2[C@H](C1)C34C[C@H]2C=CC3=CC(=O)O4
Compound: 5,7-dichloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-9-ol
SMILES: C1CC2=NC3=C(C=C(C=C3C(N2C1)O)Cl)Cl
Compound: 3-[1-[(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]-4-piperidinyl]-1H-benzimidazol-2-one
SMILES: CC1(C2=CC=CN2C3=CC=CC=C3CO1)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O
Compound: N-(2-naphthalenyl)-3-bicyclo[2.2.1]heptanecarboxamide
SMILES: C1CC2CC1CC2C(=O)NC3=CC4=CC=CC=C4C=C3
Compound: LSM-1420
SMILES: CC(=O)C1C(=O)C2C3C(CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C
Compound: 1-(propan-2-ylamino)-3-[2-(1-pyrrolyl)phenoxy]-2-propanol
SMILES: CC(C)NCC(COC1=CC=CC=C1N2C=CC=C2)O
Compound: 2-[2-chloro-4-[[5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILES: CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3Cl)C(=O)C(=CC4=CC(=C(C(=C4)Cl)OCC(=O)O)OC)S2)C
Compound: (13S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@]2(CC=C)O
Compound: 6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
SMILES: CC1CCN=C(S1)N
Compound: (4aR,7aR)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-benzofuro[3,2-e]isoquinolin-7-one
SMILES: CN1CCC23[C@H](C1)CCC(=O)[C@@H]2OC4=C3C=CC=C4OC
Compound: 4-[[anilino(oxo)methyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILES: C1C(C2=C(C=C(C=C2NC1C(=O)O)Cl)Cl)NC(=O)NC3=CC=CC=C3
Compound: 4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILES: COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4
Compound: (2S)-2-amino-N-[(2S,3S,4R)-5-[6-(dimethylamino)-9-purinyl]-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]-3-(4-methoxyphenyl)propanamide
SMILES: CN(C)C1=NC=NC2=C1N=CN2C3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O
Compound: 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-[2-(phenylthio)ethyl] ester
SMILES: CC1C(=C(NC(=C1C(=O)OCCSC2=CC=CC=C2)C)C)C(=O)OC
Compound: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-7-prop-2-enyl-3H-purine-6,8-dione
SMILES: C=CCN1C2=C(NC(=NC2=O)N)N(C1=O)C3C(C(C(O3)CO)O)O
Compound: N-(4-propan-2-ylphenyl)-3-bicyclo[2.2.1]heptanecarboxamide
SMILES: CC(C)C1=CC=C(C=C1)NC(=O)C2CC3CCC2C3
Compound: N-[(4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl)methyl]carbamic acid (phenylmethyl) ester
SMILES: CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5
Compound: sinigrin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC=C
Compound: LSM-1442
SMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O
Compound: N-[3-(1-azepanyl)propyl]-2-cyclohexyl-2-phenylacetamide
SMILES: C1CCCN(CC1)CCCNC(=O)C(C2CCCCC2)C3=CC=CC=C3
Compound: N-[4-[[5-[3-(2-furanylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]-3,5-dimethylphenyl]acetamide
SMILES: CC1=CC(=CC(=C1OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CO5)OC)C)NC(=O)C
Compound: 2-cyano-N-(2,5-dibromophenyl)-3-oxobutanamide
SMILES: CC(=O)C(C#N)C(=O)NC1=C(C=CC(=C1)Br)Br
Compound: 5-[6-(cyclohexylamino)-9-purinyl]-2-(hydroxymethyl)-4-methoxy-3-oxolanol
SMILES: COC1C(C(OC1N2C=NC3=C2N=CN=C3NC4CCCCC4)CO)O
Compound: (3-bromo-2,5-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine
SMILES: COC1=CC(=C(C2=C1C(C2)CN)OC)Br
Compound: 2,3-diamino-1-phenyl-1-propanone
SMILES: C1=CC=C(C=C1)C(=O)C(CN)N
Compound: 2-hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)-2-imidazolyl]phenoxy]propyl]amino]ethoxy]benzamide
SMILES: CN1C=C(N=C1C2=CC=C(C=C2)OCC(CNCCOC3=CC(=C(C=C3)O)C(=O)N)O)C(F)(F)F
Compound: 10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-trione
SMILES: CC12CCC(=O)C(=O)C1CCC3C2CCC4(C3CCC4=O)C
Compound: Sinomenine
SMILES: COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O
Compound: N-(4-methyl-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbothioamide
SMILES: CC1=CC(=NC=C1)NC(=S)N2CC3CN(CC3C2)C4=CC=CC(=C4)C(F)(F)F
Compound: 4-chloro-2-[[4-(2-oxolanylmethylamino)-2-quinazolinyl]amino]phenol
SMILES: C1CC(OC1)CNC2=NC(=NC3=CC=CC=C32)NC4=C(C=CC(=C4)Cl)O
Compound: 6-tert-butyl-N'-(2-pyrrolylidenemethyl)-2,3-dihydro-1,4-benzodioxin-3-carbohydrazide
SMILES: CC(C)(C)C1=CC2=C(C=C1)OCC(O2)C(=O)NNC=C3C=CC=N3
Compound: 2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methylpentanoic acid
SMILES: CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N
Compound: 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methyl-1-piperidinyl)-1-propanone
SMILES: CC1CCCN(C1)C(=O)CC(C2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4OC)OC)O
Compound: 4-[3-(3-dioxaziridinyl)phenyl]-5-(3-hydroxy-1-oxopropyl)-2,6-dimethyl-1-prop-2-ynyl-4H-pyridine-3-carboxylic acid methyl ester
SMILES: CC1=C(C(C(=C(N1CC#C)C)C(=O)OC)C2=CC(=CC=C2)N3OO3)C(=O)CCO
Compound: LSM-1464
SMILES: C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)N=C(N)N
Compound: 2-[(dimethylamino)methyl]-2,3-dihydroinden-1-one
SMILES: CN(C)CC1CC2=CC=CC=C2C1=O
Compound: 2-(octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanol
SMILES: CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O
Compound: Sirenin
SMILES: C\C(CO)=C/CC[C@]1(C)[C@H]2CCC(CO)=C[C@@H]12
Compound: N-[3-chloro-4-(3-methyl-2,5-dioxo-3-phenyl-1-pyrrolidinyl)phenyl]-2-pyridinecarboxamide
SMILES: CC1(CC(=O)N(C1=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=N3)Cl)C4=CC=CC=C4
Compound: 2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-[(5-methyl-2-furanyl)methyl]-1,2-dihydroquinazolin-4-one
SMILES: CC1=C(C(=CC=C1)C)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=C(O5)C)OC
Compound: 2-hydroxybenzoic acid (3,3,5-trimethylcyclohexyl) ester
SMILES: CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O
Compound: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
Compound: 2-[(4,6-dimethyl-3-isoxazolo[5,4-b]pyridinyl)oxy]-1-[3-methyl-4-(3-methylphenyl)-1-piperazinyl]ethanone
SMILES: CC1CN(CCN1C2=CC=CC(=C2)C)C(=O)COC3=NOC4=C3C(=CC(=N4)C)C
Compound: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
Compound: 1-fluoro-7,8,9,11-tetrahydro-6H-pyrido[2,1-b]quinazolin-11-ol
SMILES: C1CCN2C(C3=C(C=CC=C3F)N=C2C1)O
Compound: 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-2-oxolanecarboxamide
SMILES: CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O
Compound: (8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H](C7[C@H](O6)CO[C@H](O7)C8=CC=CS8)O)O
Compound: Sirodesmin H
SMILES: C[C@H]1O[C@]2(C[C@H]3N4C(=O)[C@@]5(CO)S[C@]4(C[C@@]3(O)[C@@H]2OC(C)=O)C(=O)N5C)C(=O)C1(C)C
Compound: 7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one
SMILES: C1C(=O)NC2=C(C=C(C=C2)Cl)C(S1)C3=CC=CC=C3Cl
Compound: 4-[[(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILES: CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
Compound: acetic acid [(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
SMILES: CC1=CC2C3CC[C@@](C3(CCC2C4(C1=CC(=O)CC4)C)C)(C(=O)C)OC(=O)C
Compound: benzoic acid (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) ester
SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5
Compound: 2-amino-N-(1,2-diphenylpropan-2-yl)acetamide
SMILES: CC(CC1=CC=CC=C1)(C2=CC=CC=C2)NC(=O)CN
Compound: 5-hydroxy-3-(4-hydroxyphenyl)-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Compound: 4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol
SMILES: CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O
Compound: 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylidene-4-imidazolidinone
SMILES: CN1C(=O)C(NC1=S)CC2=CNC3=CC=CC=C32
Compound: 1-[(1R,4R)-5-bicyclo[2.2.1]hept-2-enyl]-1-phenyl-3-(1-piperidinyl)-1-propanol
SMILES: C1CCN(CC1)CCC(C2C[C@H]3C[C@@H]2C=C3)(C4=CC=CC=C4)O
Compound: 2-(3,4-dichlorophenyl)-1-[2-(1-pyrrolidinylmethyl)-1-piperidinyl]ethanone
SMILES: C1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl
Compound: 3-hydroxy-2-phenylpropanoic acid [(1R,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] ester
SMILES: CC(C)[N+]1([C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C
Compound: 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid
SMILES: CC(CN(C1=C(C=C(C(=C1I)N)I)I)C(=O)C)C(=O)O
Compound: 4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
SMILES: C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O
Compound: [1-(cyclohexylmethyl)-3-piperidinyl]-(3,4-dimethoxyphenyl)methanone
SMILES: COC1=C(C=C(C=C1)C(=O)C2CCCN(C2)CC3CCCCC3)OC
Compound: 2-(N-(2-chloro-1-oxoethyl)-4-fluoroanilino)-N-cyclohexyl-2-(3-pyridinyl)acetamide
SMILES: C1CCC(CC1)NC(=O)C(C2=CN=CC=C2)N(C3=CC=C(C=C3)F)C(=O)CCl
Compound: 2-[3-[1-[[2-(3,4-dichlorophenyl)-1-oxoethyl]-methylamino]-2-(1-pyrrolidinyl)ethyl]phenoxy]acetic acid
SMILES: CN(C(CN1CCCC1)C2=CC(=CC=C2)OCC(=O)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl
Compound: 3-(1,3-benzodioxol-5-yl)propane-1,2-diol
SMILES: C1OC2=C(O1)C=C(C=C2)CC(CO)O
Compound: (13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILES: C[C@]12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
Compound: (12R)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILES: CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N[C@@H](C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)[C@@H]([C@H](C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
Compound: 3-(2-furanylmethyl)-2-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one
SMILES: CC1=CC=CC=C1OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CO5)OC
Compound: 2-(2-ethyl-3H-benzofuran-2-yl)-1H-imidazole
SMILES: CCC1(CC2=CC=CC=C2O1)C3=NC=CN3
Compound: (3S)-3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1-piperidinyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone
SMILES: CC1CC(CN(C1)C(=O)C[C@@H](C2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4OC)OC)O)C
Compound: LSM-1512
SMILES: CC(C)C1[C@H]2[C@@H](CCN2C(=O)C=CCN3CCCCC3)N(C1=O)S(=O)(=O)C
Compound: 2-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-3-methylbutanoic acid
SMILES: CC(C)C(C(=O)O)N1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=S
Compound: 3-(2-chlorophenyl)-6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILES: COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4Cl)OC5CCOC5
Compound: 2-(N-(2-chloro-1-oxoethyl)-3-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
SMILES: COC1=CC=CC(=C1)N(C(C2=CC=CS2)C(=O)NCCC3=CC=CC=C3)C(=O)CCl
Compound: 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]butanoic acid
SMILES: CCCCC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCCCC(=O)O)C3CCCC3
Compound: 3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILES: C1CC2C(CC1N2)C3=CN=C(C=C3)Cl
Compound: (10R,13S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CCC3[C@H]4CCC(=O)C=C4CCC3C1CC[C@]2(C#C)O
Compound: sirolimus
SMILES: [H][C@]1(CC[C@@H](O)[C@@H](C1)OC)C[C@@H](C)[C@]1([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]2([H])CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@]2([H])C(=O)O1)OC
Compound: N-[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-9-octadecenamide
SMILES: CCCCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)CO
Compound: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-phenylacetamide
SMILES: C1CC(C2=C(C1)N(N=C2)C3=C(C=C(C=C3)F)F)NC(=O)CC4=CC=CC=C4
Compound: pentanoic acid [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
SMILES: CCCCC(=O)O[C@H]1CCC2[C@@]1(CCC3C2CCC4=C3C=CC(=C4)O)C
Compound: LSM-1524
SMILES: CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC
Compound: 2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol
SMILES: C1CCC2=NC3=C(C=C(C=C3)Br)C(N2CC1)O
Compound: 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid
SMILES: CC(CCCC(C)(C)OC)CC=CC(=CC(=O)O)C
Compound: 6-chloro-3-(cyclopentylmethyl)-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
SMILES: C1CCC(C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl
Compound: 20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid
SMILES: CC(CC=CCCC=CC=CCC(C(=CC=C(C)C(=O)O)C)OC)C=CC(=CC(=O)O)CC(=O)O
Compound: (3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-2-azetidinone
SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O
Compound: (4S,4aS,6S,12aS)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILES: C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(C(=O)[C@]3(C(=O)C2C(=O)C4=C(C=CC(=C41)Cl)O)O)C(=O)N)N(C)C)O
Compound: sisomycin
SMILES: CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@@H]1O
Compound: LSM-1535
SMILES: CN1CC[C@@]23CCCCC2C1CC4=C3C=C(C=C4)OC
Compound: 2-(2-methoxy-4-methylsulfinylphenyl)-3H-imidazo[4,5-c]pyridine
SMILES: COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3
Compound: N-[(4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ylidene)amino]benzamide
SMILES: C=CCN1CCC23C4C(=NNC(=O)C5=CC=CC=C5)CCC2(C1CC6=C3C(=C(C=C6)O)O4)O
Compound: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Compound: (4aR,5aS,8aR,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one
SMILES: COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7C4N2C(=O)CC7OCC=C6C5)OC
Compound: N-[2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-5-oxazolecarboxamide
SMILES: CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CN=CO3
Compound: 2-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione
SMILES: CC1(CC(=O)C(C(=O)C1)C2C3=CC=CC=C3OC4=C2C(=O)CC(C4)(C)C)C
Compound: LSM-1546
SMILES: CN1C2=NC=NC3=C2C(=CN3C4C(C(C(O4)CO)O)O)C(=N1)N
Compound: LSM-1547
SMILES: COC1=CC=CC=C1C2C3=C(C=CC4=CC=CC=C43)OC5=C2C(=N)N(C=N5)C6=CC=CC=C6
Compound: (6aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c][1]benzopyran-9-carboxylic acid
SMILES: CCCCCC1=CC2=C(C3C=C(CC[C@H]3C(O2)(C)C)C(=O)O)C(=C1)O
Compound: cyclopropyl-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanone
SMILES: CC1CCC2=C(C1)SC3=NC(=NC(=C23)N4CCN(CC4)C(=O)C5CC5)C
Compound: N-[(5-chloro-8-hydroxy-7-quinolinyl)-cyclopropylmethyl]acetamide
SMILES: CC(=O)NC(C1CC1)C2=CC(=C3C=CC=NC3=C2O)Cl
Compound: 5-hydroxy-4-methoxy-5-(1-methylethenyl)-2-furanone
SMILES: CC(=C)C1(C(=CC(=O)O1)OC)O
Compound: 3-(2-fluorophenyl)-6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILES: COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4F)OC5CCOC5
Compound: 1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)-2-propanol
SMILES: CC(C)NCC(COC1=CC=CC=C1OCC=C)O
Compound: 1-[3-methyl-2-[2-(methylamino)propanoylamino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
SMILES: CCC(C)C(C(=O)N1CCCC1C(=O)NC2CCCC3=CC=CC=C23)NC(=O)C(C)NC
Compound: 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine
SMILES: CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1
Compound: 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxo-5-isoquinolinyl]oxy]propanoic acid ethyl ester
SMILES: CCOC(=O)C(C)OC1=CC=CC2=C1C=CN(C2=O)CC(=O)NC3=CC4=C(C=C3)OCCO4
Compound: (2S)-2-amino-N-[(3S)-7,7-dimethyl-4-[[4-(2-methylphenyl)-1-piperazinyl]sulfonylmethyl]-3-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
SMILES: CC1=CC=CC=C1N2CCN(CC2)S(=O)(=O)CC34CCC(C3(C)C)C[C@@H]4NC(=O)[C@H](CCS(=O)(=O)C)N
Compound: 2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SMILES: COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
Compound: skatole
SMILES: Cc1c[nH]c2ccccc12
Compound: 2-[(2-ethoxyphenoxy)-phenylmethyl]morpholine
SMILES: CCOC1=CC=CC=C1OC(C2CNCCO2)C3=CC=CC=C3
Compound: (2S)-2-phenyl-1-cyclopropanamine
SMILES: C1[C@H](C1N)C2=CC=CC=C2
Compound: N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILES: CN1C(=O)COC2=C1C=C(C=C2C(=O)NC3CN4CCC3CC4)Cl
Compound: 2-cyano-3-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILES: CC(=O)C(C#N)C(=O)NC1=CC=C(C=C1)OC(F)(F)F
Compound: LSM-1568
SMILES: CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C
Compound: 11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES: CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O
Compound: 3-methyl-2-[[2-(methylamino)-1-oxopropyl]amino]-N-[3-methyl-1-(1-naphthalenylamino)-1-oxobutan-2-yl]butanamide
SMILES: CC(C)C(C(=O)NC(C(C)C)C(=O)NC1=CC=CC2=CC=CC=C21)NC(=O)C(C)NC
Compound: (4S,4aR,5S,12aS)-7-chloro-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILES: CN(C)[C@H]1[C@@H]2[C@H](C3C(C(=O)C4=C(C=CC(=C4C3=C)Cl)O)C(=O)[C@@]2(C(=O)C(C1=O)C(=O)N)O)O
Compound: 3,5-dimethyl-4-[(4-methylphenyl)sulfonyl-phenylmethyl]isoxazole
SMILES: CC1=CC=C(C=C1)S(=O)(=O)C(C2=CC=CC=C2)C3=C(ON=C3C)C
Compound: 2-[[3-(2-amino-2-carboxyethyl)-2,6-dioxo-1-pyrimidinyl]methyl]benzoic acid
SMILES: C1=CC=C(C(=C1)CN2C(=O)C=CN(C2=O)CC(C(=O)O)N)C(=O)O
Compound: Skimmianine
SMILES: COc1ccc2c(OC)c3ccoc3nc2c1OC
Compound: 3-oxo-7-phenyl-5-thiophen-2-yl-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(N=C2N(C1C3=CC=CS3)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)S2)C5=CC=CC=C5
Compound: [2-[(11S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
SMILES: CC12CCC(=O)C=C1CCC3C2[C@H](CC4(C3CC[C@@]4(C(=O)COP(=O)(O)O)O)C)O
Compound: 3-[1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
Compound: LSM-1581
SMILES: CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3
Compound: [(3S,7R,8R,9S)-2-[(1R,3R,4R,5S,6S)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-7-[3-[2-[(2R)-4-[[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-methoxy-1-oxopentyl]amino]butan-2-yl]-4-oxazolyl]prop-2-enyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
SMILES: C[C@@H]1[C@H](CC2(C([C@@H](C(O2)[C@@H](C[C@H]([C@@H](C)[C@H]([C@@H](C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)O[C@@H]1CC=CC3=COC(=N3)[C@H](C)CCNC(=O)[C@@H]([C@@H]([C@@H](COC)N(C)C)O)O)O
Compound: 2-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-4-methylpentanoic acid
SMILES: CC(C)CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
Compound: 2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol
SMILES: COC1=CC2=C(C=C1)C(NCC2)CC3=CC(=C(C=C3)OC)O
Compound: N-[2-furanyl-(8-hydroxy-7-quinolinyl)methyl]-2-methylpropanamide
SMILES: CC(C)C(=O)NC(C1=C(C2=C(C=CC=N2)C=C1)O)C3=CC=CO3
Compound: 4-chloro-N-[2-(4-morpholinyl)cyclohexyl]benzenesulfonamide
SMILES: C1CCC(C(C1)NS(=O)(=O)C2=CC=C(C=C2)Cl)N3CCOCC3
Compound: slaframine
SMILES: CC(=O)O[C@H]1CCN2C[C@@H](N)CCC12
Compound: LSM-1590
SMILES: CC1=C(C(=O)C2=C(C1=O)N3CC4[C@H]([C@]3([C@H]2COC(=O)N)OC)N4)N
Compound: 7-hydroxyimino-N-phenyl-1,7a-dihydrocyclopropa[b][1]benzopyran-1a-carboxamide
SMILES: C1C2C1(OC3=CC=CC=C3C2=NO)C(=O)NC4=CC=CC=C4
Compound: LSM-1593
SMILES: CCC(C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)OC6C[C@@H](C([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C
Compound: (2S,3R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]-9-purinyl]-N-methyl-2-oxolanecarboxamide
SMILES: CNC(=O)[C@@H]1[C@@H](C([C@@H](O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)I)O)O
Compound: 1-(4,4-diphenylbut-3-enyl)-3-piperidinecarboxylic acid
SMILES: C1CC(CN(C1)CCC=C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O
Compound: LSM-1597
SMILES: CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O
Compound: 1-(6-chloro-5-fluoroindol-1-yl)-propan-2-amine
SMILES: CC(CN1C=CC2=CC(=C(C=C21)Cl)F)N
Compound: 8-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-1-methyl-2-quinolinone
SMILES: CC(C)(C(COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)O
Compound: LSM-1606
SMILES: C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)[O-]
Compound: 2,2-diphenyl-N-[2,2,2-trichloro-1-[[(4-fluoro-3-nitroanilino)-sulfanylidenemethyl]amino]ethyl]acetamide
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC3=CC(=C(C=C3)F)[N+](=O)[O-]
Compound: 8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione
SMILES: C1CCC2(C1)CC(=O)N(C(=O)C2)CCNCC3COC4=CC=CC=C4O3
Compound: (3S)-6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-isobenzofuran-1-one
SMILES: CN1CCC2=CC3=C(C(=C2C1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
Compound: 2-(1,3-benzoxazol-2-ylamino)-7-phenyl-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one
SMILES: C1CCC2(C1)C3=C(CC(CC3=O)C4=CC=CC=C4)NC(=N2)NC5=NC6=CC=CC=C6O5
Compound: 7-[4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]-5-heptenoic acid
SMILES: C1C(C(OC(O1)C(F)(F)F)C2=CC=CC=C2O)CC=CCCCC(=O)O
Compound: 3,5-dichloro-N-[[(1S,5R)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
SMILES: CC(C)(C)CCN1C[C@@H]2[C@H](C1)C2CNC(=O)C3=CC(=CC(=C3)Cl)Cl
Compound: (7S,9S)-7-[[(4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES: C[C@H]1[C@H]([C@H](CC(O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O
Compound: 8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILES: CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br
Compound: (1S,4aS)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxaldehyde
SMILES: CC(C)C1=C(C=CC2=C1CCC3[C@@]2(CCC[C@]3(C)C=O)C)O
Compound: 2-[4-[[5-(4-chlorophenyl)-7-methyl-3-oxo-6-[oxo(propan-2-yloxy)methyl]-5H-thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
SMILES: CC1=C(C(N2C(=O)C(=CC3=CC=C(C=C3)OCC(=O)O)SC2=N1)C4=CC=C(C=C4)Cl)C(=O)OC(C)C
Compound: N-(1,3-dihydroxyoctadec-4-en-2-yl)acetamide
SMILES: CCCCCCCCCCCCCC=CC(C(CO)NC(=O)C)O
Compound: 2-[[2-[[(3,5-dimethylphenyl)-oxomethyl]-methylamino]-1-oxo-3-(4-phenylphenyl)propyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILES: CC1=CC(=CC(=C1)C(=O)N(C)C(CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O)C
Compound: N-[(5-chloro-8-hydroxy-7-quinolinyl)-(2-furanyl)methyl]acetamide
SMILES: CC(=O)NC(C1=CC=CO1)C2=CC(=C3C=CC=NC3=C2O)Cl
Compound: LSM-1634
SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@@H]([C@@H](C5)C(=C)[C@H]6O)O)O)C
Compound: LSM-1636
SMILES: CC1=CC2=C(C=C1)N3CCNC4C3=C2CCC4
Compound: (4S)-4-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid [(3R)-1-azabicyclo[2.2.2]octan-3-yl] ester
SMILES: C1CN2CCC1[C@H](C2)OC(=O)C3[C@H](C4=CC=CC=C4CN3)C5=CC=CC=C5
Compound: N-[(5-bromo-8-hydroxy-7-quinolinyl)-thiophen-2-ylmethyl]acetamide
SMILES: CC(=O)NC(C1=CC=CS1)C2=CC(=C3C=CC=NC3=C2O)Br
Compound: LSM-1639
SMILES: CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C
Compound: 3-(1-phenylethyl)-4-imidazolecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2
Compound: Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno-pyranosiduronate
SMILES: [Na+].C[C@@H]1O[C@H](O)[C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O
Compound: 3-[7-(2,4-dimethoxyphenyl)-1,4-thiazepan-5-ylidene]-6-methylpyran-2,4-dione
SMILES: CC1=CC(=O)C(=C2CC(SCCN2)C3=C(C=C(C=C3)OC)OC)C(=O)O1
Compound: cyclohexylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
SMILES: CC(C1=CC(=C(C=C1)Cl)Cl)NCC(CP(=O)(CC2CCCCC2)O)O
Compound: LSM-1645
SMILES: C1CC1CN2CC[C@]34[C@@H]5C(=O)C(=CC6=CC=CC=C6)C[C@]3(C2CC7=C4C(=C(C=C7)O)O5)O
Compound: LSM-1646
SMILES: C1CC2CC1C3C2SC4=C(C3C5=CN=CC=C5)SC(=O)N4
Compound: 1-(2-fluoro-3,4-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol
SMILES: CC(C)NCC(C1=C(C(=C(C=C1)OC)OC)F)O
Compound: 1-[4-[3-(4-fluorophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea
SMILES: CC(C=CC1=CC(=CC=C1)OC2=CC=C(C=C2)F)N(C(=O)N)O
Compound: 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILES: CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
Compound: (2S)-1-[(2S)-3-methyl-1-oxo-2-[[oxo-[(2S,3S)-3-[oxo(propylamino)methyl]-2-oxiranyl]methyl]amino]pentyl]-2-pyrrolidinecarboxylic acid methyl ester
SMILES: CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](C(C)CC)C(=O)N2CCC[C@H]2C(=O)OC
Compound: 6-chloro-1,1-dioxo-3-[(prop-2-enylthio)methyl]-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
SMILES: C=CCSCC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
Compound: 2-[5-(2-fluorophenyl)-2-furanyl]-3-hydroxy-1,2-dihydroquinazolin-4-one
SMILES: C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)C4=CC=CC=C4F)O
Compound: sodium deoxycholate
SMILES: [Na+].[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
Compound: 2-methyl-1,1,4-trioxo-N-(2-pyridinyl)-3H-1$l^{6},2-benzothiazine-3-carboxamide
SMILES: CN1C(C(=O)C2=CC=CC=C2S1(=O)=O)C(=O)NC3=CC=CC=N3
Compound: N-[3-chloro-4-(2,5-dioxo-3-phenyl-1-pyrrolidinyl)phenyl]-2-pyridinecarboxamide
SMILES: C1C(C(=O)N(C1=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=N3)Cl)C4=CC=CC=C4
Compound: 1-(2-amino-1-oxobutyl)-N-butyl-2,3-dihydroindole-2-carboxamide
SMILES: CCCCNC(=O)C1CC2=CC=CC=C2N1C(=O)C(CC)N
Compound: LSM-1662
SMILES: C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C(C5=NO)C)C(=O)O3)O)C)OC6C[C@@H](C([C@@H](O6)C)O)OC)C)O[C@@H]1C7CCCCC7
Compound: 2-(N-(2-chloro-1-oxoethyl)-4-methoxyanilino)-N-cyclohexyl-2-(3-pyridinyl)acetamide
SMILES: COC1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)CCl
Compound: 4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
SMILES: CC(NCCC1=CC=C(O)C=C1)C(O)C1=CC=C(O)C=C1
Compound: 2-[6-(2-hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl]-1-phenylethanol
SMILES: CN1C(CCCC1CC(C2=CC=CC=C2)O)CC(C3=CC=CC=C3)O
Compound: N-[2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide
SMILES: CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CN=CN3
Compound: 6,9-difluoro-11-hydroxy-17-(3-hydroxy-2-oxopropyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic acid S-(fluoromethyl) ester
SMILES: CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(CC(=O)CO)C(=O)SCF)C)O)F)C)F
Compound: LSM-1670
SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O
Compound: (3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-ethoxy-4-phenylmethoxy-3-oxolanol
SMILES: CCOC1[C@@H]([C@H]([C@H](O1)[C@@H](COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O
Compound: LSM-1674
SMILES: C1C[C@@H]2[C@@H](C3CCC2N4[C@H]3C5=C(CC4)C6=CC=CC=C6N5)NC1
Compound: LSM-1675
SMILES: C1=CC=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=NC=NC(=C25)NC(=O)C6=CC=CC=C6
Compound: N-(1H-indol-5-yl)-1-[3-methyl-2-[[2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-2-pyrrolidinecarboxamide
SMILES: CC(C)C(C(=O)N1CCCC1C(=O)NC2=CC3=C(C=C2)NC=C3)NC(=O)C(C)NC
Compound: 2-[[2-formamido-4-(methylthio)-1-oxobutyl]amino]propanoic acid
SMILES: CC(C(=O)O)NC(=O)C(CCSC)NC=O
Compound: 2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(3-pyridinylmethyl)-1,2-dihydroquinazolin-4-one
SMILES: CC1=C(C(=CC=C1)C)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CN=CC=C5)OC
Compound: 3-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]-2-furanyl]-1,2-dihydroquinazolin-4-one
SMILES: C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)C4=CC=C(C=C4)C(F)(F)F)O
Compound: 8,9-dichloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one
SMILES: C1CN2C(CN1)C(=O)NC3=CC(=C(C=C32)Cl)Cl
Compound: LSM-1684
SMILES: CN1[C@H]2CC(CC1C3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4
Compound: sodium nitroprusside dihydrate
SMILES: [Na+].[Na+].[H]O[H].[H]O[H].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
Compound: phenyl-[1-(2-phenylethyl)-4-piperidinyl]methanol
SMILES: C1CN(CCC1C(C2=CC=CC=C2)O)CCC3=CC=CC=C3
Compound: 1-cyano-2-methyl-3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine
SMILES: CC1CC(=O)NN=C1C2=CC=C(C=C2)NC(=NC)NC#N
Compound: 4-[2-(3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl]piperidine-2,6-dione
SMILES: CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C
Compound: 2-[[cyclohexyl(oxo)methyl]amino]acetic acid (2-oxo-1,2-diphenylethyl) ester
SMILES: C1CCC(CC1)C(=O)NCC(=O)OC(C2=CC=CC=C2)C(=O)C3=CC=CC=C3
Compound: 2-[4-[[5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
SMILES: CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)Cl)C(=O)C(=CC4=CC=C(C=C4)OCC(=O)O)S2)C
Compound: N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES: CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)CC=C
Compound: 9-[3-(3,5-dimethyl-1-piperazinyl)propyl]carbazole
SMILES: CC1CN(CC(N1)C)CCCN2C3=CC=CC=C3C4=CC=CC=C42
Compound: 1-[2-(4-chlorophenyl)ethyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILES: CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)O)OC
Compound: N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES: CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
Compound: 1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(1-oxo-2,2-diphenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILES: CC1=C(C=CC(=C1)CN2C=NC3=C2CC(N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C
Compound: Sodium salicylate
SMILES: [Na+].Oc1ccccc1C([O-])=O
Compound: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyridine-2-carboxamide
SMILES: C1CC(C2=C(C1)N(N=C2)C3=C(C=C(C=C3)F)F)NC(=O)C4=CC=CC(=O)N4
Compound: (4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CCC2[C@@]1(C(=O)CC3C2C(=O)CC4[C@@]3(CCC(=O)C4)C)C
Compound: 2-[4-[[6-ethoxycarbonyl-7-methyl-5-[4-(methylthio)phenyl]-3-oxo-5H-thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
SMILES: CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)SC)C(=O)C(=CC4=CC=C(C=C4)OCC(=O)O)S2)C
Compound: 2-(6-amino-2-anilino-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: C1=CC=C(C=C1)NC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O
Compound: LSM-1707
SMILES: CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CC6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C
Compound: 2-amino-3-(5-tert-butyl-3-oxo-4-isoxazolyl)propanoic acid
SMILES: CC(C)(C)C1=C(C(=O)NO1)CC(C(=O)O)N
Compound: 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile
SMILES: CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O
Compound: 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]-1-piperazinyl]benzoic acid
SMILES: C1CN(CCN1C2=CC=C(C=C2)C(=O)O)[S+](=O)(C3=CC4=C(C=C3)NC(=O)C4)[O-]
Compound: 2-[[2-[[17-[2-[[6-[[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4,5-trihydroxy-2-oxanyl]oxy]-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)C
Compound: 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-methoxybenzamide
SMILES: COC1=CC(=C(C=C1C(=O)NC2CN3CCC2CC3)Cl)N
Compound: (3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3CC2C(=O)O
Compound: 6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide
SMILES: CC(CCCCC(=O)NC1=CC=C(C=C1)C(F)(F)F)NCCC2=CN=CN2
Compound: (4R,4aS,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
SMILES: C1CC1CN2CCC34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O
Compound: 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-methyl-1-piperidinyl)-1-propanone
SMILES: CC1CCN(CC1)C(=O)CC(C2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4OC)OC)O
Compound: 3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethyl-4-morpholinyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone
SMILES: CC1CN(CC(O1)C)C(=O)CC(C2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4OC)OC)O
Compound: 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid
SMILES: C1CC2=CC=CC=C2C(C(=CC(=O)O)C1)O
Compound: 2-(1-naphthalenylmethyl)-3-(2-oxolanyl)propanoic acid 2-(diethylamino)ethyl ester
SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32
Compound: (7S,9S)-9-acetyl-7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES: CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O
Compound: 7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3)OC
Compound: Sodium thiosalicylate
SMILES: [Na+].[O-]C(=O)c1ccccc1S
Compound: 2-(3-chloro-N-(2-chloro-1-oxoethyl)anilino)-N-cyclohexyl-2-(3-pyridinyl)acetamide
SMILES: C1CCC(CC1)NC(=O)C(C2=CN=CC=C2)N(C3=CC(=CC=C3)Cl)C(=O)CCl
Compound: 1-[3-(2-quinolinylmethoxy)phenyl]-1-hexanol
SMILES: CCCCCC(C1=CC(=CC=C1)OCC2=NC3=CC=CC=C3C=C2)O
Compound: N-tert-butyl-2-(4-tert-butyl-N-(2-methoxy-1-oxoethyl)anilino)-2-(3-pyridinyl)acetamide
SMILES: CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)COC
Compound: 3-hydroxy-2-(5-thiophen-2-yl-2-furanyl)-1,2-dihydroquinazolin-4-one
SMILES: C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)C4=CC=CS4)O
Compound: 3-(2-aminoethyl)-5-methoxy-1,3-dimethyl-2-indolone
SMILES: CC1(C2=C(C=CC(=C2)OC)N(C1=O)C)CCN
Compound: 2-[[2-[[2-(3,5-difluorophenyl)-1-oxoethyl]amino]-1-oxopropyl]amino]-2-phenylacetic acid tert-butyl ester
SMILES: CC(C(=O)NC(C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)CC2=CC(=CC(=C2)F)F
Compound: 6-(1,3-benzodioxol-5-yl)-N-(3-oxanylmethyl)-4-quinazolinamine
SMILES: C1CC(COC1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5
Compound: 1-[2-[[2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-pyrrolidinecarboxamide
SMILES: CCC(C(=O)N1CCCC1C(=O)NC2CCCC3=CC=CC=C23)NC(=O)C(C)NC
Compound: 1-[2-[(2-amino-1-oxopropyl)amino]-3-methyl-1-oxobutyl]-N-(diphenylmethyl)-2-pyrrolidinecarboxamide
SMILES: CC(C)C(C(=O)N1CCCC1C(=O)NC(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)C(C)N
Compound: 4-(dimethylamino)-2,2-diphenylpentanamide
SMILES: CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)N(C)C
Compound: sojagol
SMILES: CC1(C)CCc2c(O1)ccc1c2oc2c1c(=O)oc1cc(O)ccc21
Compound: LSM-1746
SMILES: CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O
Compound: 2-(4-bromophenyl)propanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester
SMILES: CC(C1=CC=C(C=C1)Br)C(=O)OC2CC3CCC(C2)N3C
Compound: LSM-1748
SMILES: CCCCN1C(=O)C2=C(N=C(N2)C34CC5CC(C3)CC4C5)N(C1=O)CCCO
Compound: (4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
SMILES: C=CCN1CC[C@]23C4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O
Compound: 4-methyl-3-[[1-oxo-2-(propylamino)propyl]amino]-2-thiophenecarboxylic acid methyl ester
SMILES: CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)OC
Compound: 4-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILES: COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC(=CC=C4)OC