MonarchInit/C3PO huggingface dataset:
Compound: N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[5-hydroxy-3-(2-oxolanylmethyldisulfanyl)pent-2-en-2-yl]formamide
SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC2CCCO2)C
Compound: 3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
SMILES: COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O
Compound: 2-[(4-phenylphenyl)sulfonylamino]pentanedioic acid
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NC(CCC(=O)O)C(=O)O
Compound: 6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
Compound: Solacapine
SMILES: C[C@@H]([C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1NC[C@H](C)C[C@@H]1O
Compound: 3-methyl-2-[4-oxo-5-(phenylmethylene)-2-sulfanylidene-3-thiazolidinyl]butanoic acid
SMILES: CC(C)C(C(=O)O)N1C(=O)C(=CC2=CC=CC=C2)SC1=S
Compound: (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
SMILES: CCC(C)C(=O)O[C@H]1C[C@@H](C=C2C1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O
Compound: phosphoric acid [(4-chlorophenyl)-dimethoxyphosphorylmethyl] dimethyl ester
SMILES: COP(=O)(C(C1=CC=C(C=C1)Cl)OP(=O)(OC)OC)OC
Compound: 1-(3-fluoro-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol
SMILES: CC(C)NCC(C1=CC(=C(C(=C1)F)OC)OC)O
Compound: 2-(N-(2-chloro-1-oxoethyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
SMILES: COC1=CC=C(C=C1)N(C(C2=CC=CS2)C(=O)NCCC3=CC=CC=C3)C(=O)CCl
Compound: 8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILES: C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4
Compound: N-[3-[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]carbamic acid ethyl ester
SMILES: CCOC(=O)NCC(CC1=CC=C(C=C1)OCCC2=C(OC(=N2)C3=CC=CC=C3)C)NC(=CC(=O)C4=CC=C(C=C4)C(F)(F)F)C
Compound: lasalocid sodium
SMILES: [Na+].[H][C@@]1(O[C@@](CC)(C[C@@H]1C)[C@@]1([H])CC[C@](O)(CC)[C@H](C)O1)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1=C(C([O-])=O)C(O)=C(C)C=C1
Compound: N-(1-hydroxypropan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES: CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
Compound: Solamargine
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CN1
Compound: N-[7-[5-[7-(2,4-dioxo-1H-pyridin-3-ylidene)-7-hydroxy-6-methylhepta-1,3,5-trienyl]-3,4-dihydroxy-2-oxolanyl]-6-methoxy-5-methylocta-2,4-dienyl]-2-(2,3,4-trihydroxy-5,5-dimethyl-6-penta-1,3-dienyl-2-oxanyl)butanamide
SMILES: CCC(C(=O)NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=CC=CC=C(C)C(=C2C(=O)C=CNC2=O)O)O)O)OC)C3(C(C(C(C(O3)C=CC=CC)(C)C)O)O)O
Compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-1-piperidinyl)-2-phenylacetamide
SMILES: CC1CCCN(C1)C(C2=CC=CC=C2)C(=O)NC3=CC4=C(C=C3)OCCO4
Compound: 2-[[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-oxopentyl]amino]acetic acid
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
Compound: 2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxylic acid bis[1-[10,13-dimethyl-2,5,8,11,14-pentaoxo-3,9-di(propan-2-yl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] ester
SMILES: CC1=C2C(=C(C=C1)C(=O)OC(C)C3C(=O)NC(C(=O)N4CCCC4C(=O)N(CC(=O)N(C(C(=O)N3)C(C)C)C)C)C(C)C)N=C5C(=C(C(=O)C(=C5O2)C)N)C(=O)OC(C)C6C(=O)NC(C(=O)N7CCCC7C(=O)N(CC(=O)N(C(C(=O)N6)C(C)C)C)C)C(C)C
Compound: N-[1-(cyclopentylamino)-2-methyl-1-oxobutan-2-yl]-N-(thiophen-2-ylmethyl)-2-pyridinecarboxamide
SMILES: CCC(C)(C(=O)NC1CCCC1)N(CC2=CC=CS2)C(=O)C3=CC=CC=N3
Compound: 4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol
SMILES: CC(COC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O
Compound: 1-[3-methyl-2-[[2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-N-(6-quinolinyl)-2-pyrrolidinecarboxamide
SMILES: CC(C)C(C(=O)N1CCCC1C(=O)NC2=CC3=C(C=C2)N=CC=C3)NC(=O)C(C)NC
Compound: 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
SMILES: C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O
Compound: 2-hydroxy-2-phenylacetic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)O
Compound: acetic acid [(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] ester
SMILES: CC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C3CCC2([C@]1(C)O)C)C
Compound: 1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol
SMILES: C1CCC2=NC3=C(C(N2CC1)O)C(=CC=C3)F
Compound: LSM-1786
SMILES: C1=CC=C(C=C1)CN2C=CC3=C(C2=N)C(C4=C(O3)C=CC5=CC=CC=C54)C6=CC=CC=C6
Compound: LSM-1788
SMILES: CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C5=COC(=C54)C3=O)COC)C)C
Compound: 4-methoxy-2-(2-phenylethenyl)-2,3-dihydropyran-6-one
SMILES: COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2
Compound: 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILES: CC(C)C(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)Br
Compound: 2-methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide
SMILES: CC1=CC(=NO1)NC(=O)C2C(=O)C3=CC=CC=C3S(=O)(=O)N2C
Compound: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide
SMILES: C1CC(C2=C(C1)N(N=C2)C3=C(C=C(C=C3)F)F)NC(=O)C4=CC=CC=C4
Compound: LSM-1793
SMILES: CC(=C)CN1CC[C@]23[C@@H]4C5=C(C[C@]2(C1CC6=C3C(=C(C=C6)O)O4)O)C7=CC=CC=C7N5
Compound: N-(4-methylphenyl)-3-bicyclo[2.2.1]heptanecarboxamide
SMILES: CC1=CC=C(C=C1)NC(=O)C2CC3CCC2C3
Compound: 2-(N-(2-chloro-1-oxoethyl)-3,4-dimethylanilino)-N-cyclohexyl-2-(3-pyridinyl)acetamide
SMILES: CC1=C(C=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)CCl)C
Compound: LSM-1797
SMILES: CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)C(=O)OC)CC)OC)C(=O)OC)O
Compound: 2-cyano-2-[3-(4-ethyl-1-piperazinyl)-2-quinoxalinyl]acetic acid cyclohexyl ester
SMILES: CCN1CCN(CC1)C2=NC3=CC=CC=C3N=C2C(C#N)C(=O)OC4CCCCC4
Compound: 7-[(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: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O
Compound: 3-phenyl-N-[2,2,2-trichloro-1-[[(8-quinolinylamino)-sulfanylidenemethyl]amino]ethyl]-2-propenamide
SMILES: C1=CC=C(C=C1)C=CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC3=C2N=CC=C3
Compound: 5-(hydroxymethyl)-3-(1-oxohexadecyl)oxolane-2,4-dione
SMILES: CCCCCCCCCCCCCCCC(=O)C1C(=O)C(OC1=O)CO
Compound: 8aH-phthalazin-1-one hydrazone
SMILES: C1=CC2C(=CN=NC2=NN)C=C1
Compound: (R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol
SMILES: CC[C@H]1CN2CCC1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)O
Compound: (2S)-3-hydroxy-2-phenylpropanoic acid [(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
SMILES: CN1[C@@H]2CCC1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3
Compound: LSM-1808
SMILES: CC(CC1=C(C(=C2C(=O)C=C3C4=C5C(=CC(=O)C6=C(C(=C(C(=C56)C1=C42)CC(C)O)OC)O)OCO3)O)OC)O
Compound: 1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)-2-butanol
SMILES: CC1=C2CCCC2=C(C=C1)OCC(C(C)NC(C)C)O
Compound: solanine
SMILES: C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: 3H-indole-3-carboxylic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3C=NC4=CC=CC=C34
Compound: LSM-1817
SMILES: CC(C)CC1C(=O)N2CCC[C@H]2C3(N1C(=O)[C@](O3)(C(C)C)NC(=O)C4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O
Compound: 4-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILES: CC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4
Compound: 3-(5-oxo-2-pyrrolidinyl)-N-[(1S)-1-phenylethyl]propanamide
SMILES: C[C@@H](C1=CC=CC=C1)NC(=O)CCC2CCC(=O)N2
Compound: 2-[[2-[[2-[[1-azepanyl(oxo)methyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1-methyl-3-indolyl)-1-oxopropyl]amino]-3-(2-pyridinyl)propanoic acid
SMILES: CC(C)CC(C(=O)NC(CC1=CN(C2=CC=CC=C21)C)C(=O)NC(CC3=CC=CC=N3)C(=O)O)NC(=O)N4CCCCCC4
Compound: N-[4-[[5-(3-butyl-4-oxo-1,2-dihydroquinazolin-2-yl)-2-methoxyphenyl]methoxy]phenyl]acetamide
SMILES: CCCCN1C(NC2=CC=CC=C2C1=O)C3=CC(=C(C=C3)OC)COC4=CC=C(C=C4)NC(=O)C
Compound: 5-isoquinolinesulfonic acid [4-[2-[5-isoquinolinylsulfonyl(methyl)amino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl] ester
SMILES: CN(C(CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7
Compound: N-(2,3-dimethylphenyl)-3-bicyclo[2.2.1]heptanecarboxamide
SMILES: CC1=C(C(=CC=C1)NC(=O)C2CC3CCC2C3)C
Compound: Solanocapsine
SMILES: C[C@H]1CN[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@]2(O)C1
Compound: 6-(1,3-benzodioxol-5-yl)-N-(3-oxolanylmethyl)-4-quinazolinamine
SMILES: C1COCC1CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5
Compound: N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-pyrrolidinyl]-2,6-difluorobenzenesulfonamide
SMILES: C1CN(CC1NS(=O)(=O)C2=C(C=CC=C2F)F)S(=O)(=O)C3=CC4=C(C=C3)OCCO4
Compound: 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILES: C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=C(C=C4)Br
Compound: N-[4-[[2-methoxy-5-[4-oxo-3-(pyridin-4-ylmethyl)-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=NC=C5)OC
Compound: 2,2-dimethylbutanoic acid [8-[2-(4-hydroxy-6-oxo-2-oxanyl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester
SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
Compound: 3-[2-(diethylamino)ethoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILES: CCN(CC)CCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C
Compound: 3-[4-[2-[[6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxy-2-oxolanyl]-2-purinyl]amino]ethyl]phenyl]propanoic acid
SMILES: CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C(N=C3N)NCCC4=CC=C(C=C4)CCC(=O)O)O)O
Compound: 4-[3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILES: C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N)C4=CC(=CC=C4)Br
Compound: LSM-1834
SMILES: CCOC(=O)CCC(=O)NC1=C2C(C3=C(C=CC4=CC=CC=C43)OC2=NC=N1)C5=CC=CC=C5
Compound: LSM-1835
SMILES: CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C
Compound: solasodine
SMILES: [C@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@]2(C)[C@]5([C@@H]([C@@]6(O[C@]5(C1)[H])NC[C@H](C)CC6)C)[H])[H])[H])[H]
Compound: 2-[4-[(2R)-2-[(3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]-2,6-dioxo-1-piperidinyl]acetic acid ethyl ester
SMILES: CCOC(=O)CN1C(=O)CC(CC1=O)C[C@H](C2C[C@H](C[C@@H](C2=O)C)C)O
Compound: 5-(6-amino-2-chloro-9-purinyl)-4-fluoro-2-(hydroxymethyl)-3-oxolanol
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)F)N=C(N=C2N)Cl
Compound: N2-[1-[methyl-(phenylmethyl)amino]-3-(2-naphthalenyl)-1-oxopropan-2-yl]-N1-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide
SMILES: CN(CC1=CC=CC=C1)C(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C4CCCN4C(=O)NC5=CC=CC=C5[N+](=O)[O-]
Compound: LSM-1839
SMILES: C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6
Compound: 2-[2,6-dichloro-4-[[6-ethoxycarbonyl-5-(3-methoxyphenyl)-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(=CC=C3)OC)C(=O)C(=CC4=CC(=C(C(=C4)Cl)OCC(=O)O)Cl)S2)C
Compound: 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]-1-piperazinyl]benzaldehyde
SMILES: C1CN(CCN1C2=CC=C(C=C2)C=O)[S+](=O)(C3=CC4=C(C=C3)NC(=O)C4)[O-]
Compound: (1S,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILES: C[C@]12CCC3C(C1CC[C@@H]2C(=O)NC(C)(C)C)CCC4[C@@]3(C=CC(=O)N4)C
Compound: 4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILES: C1C=CC2C1C(NC3=CC=CC=C23)C4=CC5=C(C=C4Br)OCO5
Compound: 7,11b-dihydro-6H-indeno[2,1-c][1]benzopyran-3,6a,9,10-tetrol
SMILES: C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O
Compound: 1-[(3-chlorophenyl)methyl]-N-methyl-N-(phenylmethyl)-3-piperidinecarboxamide
SMILES: CN(CC1=CC=CC=C1)C(=O)C2CCCN(C2)CC3=CC(=CC=C3)Cl
Compound: Solasonine
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CN1
Compound: 6-(1,3-benzodioxol-5-yl)-N-(2-oxanylmethyl)-4-quinazolinamine
SMILES: C1CCOC(C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5
Compound: N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-N-(2-furanylmethyl)-2-pyridinecarboxamide
SMILES: CCC(C)(C(=O)NC1CCCCC1)N(CC2=CC=CO2)C(=O)C3=CC=CC=N3
Compound: 3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
SMILES: C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O
Compound: 1H-indole-3-carboxylic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester
SMILES: CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43
Compound: N-[1-(2,6-difluorophenyl)sulfonyl-3-pyrrolidinyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
SMILES: C1CN(CC1NS(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(C=CC=C4F)F
Compound: 4-hydroxy-3-(methylthio)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbohydrazide
SMILES: CSC1=C2C(CCCC2=C(S1)C(=O)NN)O
Compound: 2-methyl-N-(5-methyl-2-thiazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide
SMILES: CC1=CN=C(S1)NC(=O)C2C(=O)C3=CC=CC=C3S(=O)(=O)N2C
Compound: (16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
SMILES: CC12CCC3C(C1C[C@H](C2O)O)CCC4=C3C=CC(=C4)OC
Compound: N-[4-[3-(hydroxymethyl)-1-piperidinyl]but-2-ynyl]-N-methylacetamide
SMILES: CC(=O)N(C)CC#CCN1CCCC(C1)CO
Compound: solavetivone
SMILES: C[C@@H]1CC(=O)C=C(C)[C@]11CC[C@H](C1)C(C)=C
Compound: LSM-1859
SMILES: CCOC(=O)C1=C2C3CCCN3C(=O)C4=C(N2C=N1)C=CC(=C4)OC
Compound: 3,5-dimethylbenzoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester
SMILES: CC1=CC(=CC(=C1)C(=O)OC2CC3CCC(C2)N3C)C
Compound: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-thiophenecarboxamide
SMILES: C1CC(C2=C(C1)N(N=C2)C3=C(C=C(C=C3)F)F)NC(=O)C4=CC=CS4
Compound: 2-[[1-[(3-chlorophenyl)methyl]-3-indolyl]sulfinyl]-N-(5-methyl-3-isoxazolyl)acetamide
SMILES: CC1=CC(=NO1)NC(=O)CS(=O)C2=CN(C3=CC=CC=C32)CC4=CC(=CC=C4)Cl
Compound: 3-[4-(4-chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione
SMILES: C1CC(CCC1C2C(=O)C3=CC=CC=C3C(=O)C2=O)C4=CC=C(C=C4)Cl
Compound: 1-[2,5-difluoro-3,4-bis(phenylmethoxy)phenyl]-2-(methylamino)ethanol
SMILES: CNCC(C1=CC(=C(C(=C1F)OCC2=CC=CC=C2)OCC3=CC=CC=C3)F)O
Compound: 5'-bromo-2'-spiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]one
SMILES: C1=CC=C2C(=C1)NNC3(O2)C4=C(C=CC(=C4)Br)NC3=O
Compound: 2-[6-(cyclopentylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: C1CCC(C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O
Compound: 5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline
SMILES: CCCN1CCCC2C1CC3=C(C2)NN=C3
Compound: N-cyclohexyl-4-(4H-imidazol-4-yl)-1-piperidinecarbothioamide
SMILES: C1CCC(CC1)NC(=S)N2CCC(CC2)C3C=NC=N3
Compound: 2-[6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILES: CS(=O)(=O)C1=CC=C(C=C1)CN2C3=C(CCCC3CC(=O)O)C4=CC(=CC(=C42)F)F
Compound: 3,5-dichlorobenzoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester
SMILES: CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl
Compound: N-(1-cyano-3-pyrrolidinyl)-4-(trifluoromethyl)benzenesulfonamide
SMILES: C1CN(CC1NS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C#N
Compound: LSM-1873
SMILES: C1=CC=C(C=C1)CC(=O)NC2=C3C(C4=C(C=CC5=CC=CC=C54)OC3=NC=N2)C6=CC=CC=C6
Compound: 17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
SMILES: CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Compound: LSM-1875
SMILES: COC1=CC=CC(=C1OC)C2C3=C(C=CC4=CC=CC=C43)OC5=C2C(=N)N(C=N5)C6=CC=CC=C6
Compound: 4-[3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILES: CC1=CC=CC(=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4
Compound: (1S,15R,18S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
SMILES: COC(=O)C1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
Compound: 5-chloro-2-oxo-3-[oxo(thiophen-2-yl)methyl]-3H-indole-1-carboxamide
SMILES: C1=CSC(=C1)C(=O)C2C3=C(C=CC(=C3)Cl)N(C2=O)C(=O)N
Compound: 2-(6-methoxy-2-naphthalenyl)propanoic acid
SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
Compound: 3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
SMILES: CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2=O
Compound: 2-(3-fluorophenyl)-1-oxo-1,2-benzothiazol-3-one
SMILES: C1=CC=C2C(=C1)C(=O)N(S2=O)C3=CC(=CC=C3)F
Compound: N-[4-[[5-[5-hydroxy-4-oxo-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]phenyl]acetamide
SMILES: CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=C(C(=CC=C4)O)C(=O)N3CC5=CC=CC=C5)OC
Compound: N-[2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-2-thiophenecarboxamide
SMILES: CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CS3
Compound: 6-[2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]-4-hexenoic acid
SMILES: C1C(C(OC(O1)C2=CC=CC=C2Cl)C3=CC=CC=C3O)CC=CCCC(=O)O
Compound: LSM-1888
SMILES: CCOC(=O)C1=C(NC2=C1C3=C(C=C2)OC4C5=C(CCN4C3)C=C(C=C5)OC)C
Compound: 2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES: C1C=CCC2C1C(=O)N(C2=O)C3=NNC(=N3)C4=CC=CC=C4
Compound: 3-[(11R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: CC12CCC(CC1CCC3C2[C@@H](CC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O
Compound: LSM-1891
SMILES: COC1=CC=CC(=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=C2C(=N)N(C=N5)C6=CC=CC=C6
Compound: [(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]-(phenylmethyl)phosphinic acid
SMILES: C[C@@H](C1=CC(=C(C=C1)Cl)Cl)NC[C@@H](CP(=O)(CC2=CC=CC=C2)O)O
Compound: Soman
SMILES: CC(OP(C)(F)=O)C(C)(C)C
Compound: 7-[(2-amino-2-carboxyethyl)thio]-2-[[(2,2-dimethylcyclopropyl)-oxomethyl]amino]-2-heptenoic acid
SMILES: CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C
Compound: 13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES: CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
Compound: 3-cyclopentylpropanoic acid [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
SMILES: C[C@]12CCC3C(C1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O
Compound: 5-hydroxy-2,8-dimethyl-6,7,8,9-tetrahydropyrano[3,2-h][1]benzoxepin-4-one
SMILES: CC1CCC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC1
Compound: 7-[3-[[[anilino(oxo)methyl]hydrazo]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-5-heptenoic acid
SMILES: C1CC2C(C(C1O2)CC=CCCCC(=O)O)CNNC(=O)NC3=CC=CC=C3
Compound: LSM-1903
SMILES: CN1[C@H]2CC3CC1C(C2O3)O
Compound: 3-(17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid
SMILES: CCCC1CC2=CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)(CCC(=O)O)O)C
Compound: (4R,4aS,7S,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
SMILES: C1CC(C1)CN2CC[C@]34C5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O
Compound: Songorine
SMILES: CCN1C[C@]2(C)CC[C@H](O)[C@]34C1[C@H](C[C@H]23)[C@]12CC(C(=C)[C@H]1O)C(=O)C[C@@H]42
Compound: LSM-1910
SMILES: C1CCN2CC3CC([C@@H]2C1)CN4C3CCCC4=O
Compound: 1-hexyl-3-[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]urea
SMILES: CCCCCCNC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)CCNCC(COC3=CC=C(C=C3)O)O
Compound: 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)-1-piperidinyl]ethanone
SMILES: C1CN(CCC1NC2=CC3=C(C=C2)NN=C3)C(=O)C(C4=CC=C(C=C4)Br)O
Compound: 1,1,1-trichloro-3-pyridin-4-yl-2-propanol
SMILES: C1=CN=CC=C1CC(C(Cl)(Cl)Cl)O
Compound: 2-[3-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(2-furanylmethyl)-1,2-dihydroquinazolin-4-one
SMILES: CC1=C(C(=CC=C1)C)OCC2=CC=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CO5
Compound: 4-[2-(3,4-dichlorophenyl)-1-oxoethyl]-3-(1-pyrrolidinylmethyl)-1-piperazinecarboxylic acid methyl ester
SMILES: COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl
Compound: LSM-1920
SMILES: CC(C(=O)NC1C2CC3CC1CC(C2)C3)OC(=O)C4=CC(=C(C=C4)S(=O)(=O)C)[N+](=O)[O-]
Compound: 6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-3-(2-methoxyphenyl)-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=C4OC)OC5CCOC5
Compound: 3-methyl-2-[[2-(methylamino)-1-oxopropyl]amino]-N-[1-(1-naphthalenylamino)-1-oxopropan-2-yl]butanamide
SMILES: CC(C)C(C(=O)NC(C)C(=O)NC1=CC=CC2=CC=CC=C21)NC(=O)C(C)NC
Compound: 2-nitro-N-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide
SMILES: C1CC(CCC1CNCC2CCC3=CC=CC=C3C2)CNS(=O)(=O)C4=CC=CC=C4[N+](=O)[O-]
Compound: LSM-1924
SMILES: COC1=C(C=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=C2C(=N)N(C=N5)CCN6CCOCC6)OC
Compound: LSM-1925
SMILES: C1=CC=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=NC=NC(=C25)N
Compound: N-methyl-2-phenyl-N-[1-phenyl-2-(1-pyrrolidinyl)ethyl]acetamide
SMILES: CN(C(CN1CCCC1)C2=CC=CC=C2)C(=O)CC3=CC=CC=C3
Compound: 1-[2-(3,4-dihydro-1H-2-benzopyran-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
SMILES: C1COC(C2=CC=CC=C21)CCN3CCN(CC3)C4=CC=C(C=C4)F
Compound: N-[(8-methoxy-5-nitro-7-quinolinyl)-thiophen-2-ylmethyl]propanamide
SMILES: CCC(=O)NC(C1=CC=CS1)C2=CC(=C3C=CC=NC3=C2OC)[N+](=O)[O-]
Compound: 5-ethyl-N-[2-methoxy-5-(4-morpholinylsulfonyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILES: CCC1CCC2=C(C1)C=C(S2)C(=O)NC3=C(C=CC(=C3)S(=O)(=O)N4CCOCC4)OC
Compound: 2-[(2-amino-1-oxopropyl)amino]-3-methyl-N-[1-(1-naphthalenylamino)-1-oxopropan-2-yl]butanamide
SMILES: CC(C)C(C(=O)NC(C)C(=O)NC1=CC=CC2=CC=CC=C21)NC(=O)C(C)N
Compound: 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propyl-1-benzopyran-2-carboxylic acid
SMILES: CCCC1=C(C=CC(=C1O)C(=O)C)OCC(COC2=C(C3=C(C=C2)C(=O)C=C(O3)C(=O)O)CCC)O
Compound: 4,5-dioxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1CN(C(=O)C1=O)CC2=CC=CC=C2
Compound: 6-(1,3-benzodioxol-5-yl)-N-(2-oxolanylmethyl)-4-quinazolinamine
SMILES: C1CC(OC1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5
Compound: Sophoramine
SMILES: O=c1cccc2[C@H]3CCCN4CCC[C@@H](Cn12)[C@@H]34
Compound: 3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methyl-1-piperidinyl)-3-phenyl-1-propanone
SMILES: CC1CCCN(C1)C(=O)CC(C2=CC=CC=C2)C3=C(C=C(C=C3OC)OC)O
Compound: LSM-1944
SMILES: CN1CCC2=C[C@@H]([C@@H]3C([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)OC
Compound: 2-acetamido-3-(1H-indol-3-yl)propanoic acid [3,5-bis(trifluoromethyl)phenyl]methyl ester
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
Compound: (17S)-17-[2-[4-[2,6-bis(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperazinyl]-1-oxoethyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILES: CC12CC=C3C(C1CC[C@@H]2C(=O)CN4CCN(CC4)C5=NC(=NC(=C5)N6CCCC6)N7CCCC7)CCC8=CC(=O)C=CC83C
Compound: 2-(methylamino)-N-[3-methyl-1-oxo-1-[2-[oxo-(phenylhydrazo)methyl]-1-pyrrolidinyl]butan-2-yl]propanamide
SMILES: CC(C)C(C(=O)N1CCCC1C(=O)NNC2=CC=CC=C2)NC(=O)C(C)NC
Compound: 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O
Compound: 2,2-diphenylacetic acid (1-ethyl-3-piperidinyl) ester
SMILES: CCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3
Compound: 1-[(3-chlorophenyl)methyl]-N,N-diethyl-3-piperidinecarboxamide
SMILES: CCN(CC)C(=O)C1CCCN(C1)CC2=CC(=CC=C2)Cl
Compound: 2-hydroxy-2-phenyl-3H-1,3-benzoxazin-4-one
SMILES: C1=CC=C(C=C1)C2(NC(=O)C3=CC=CC=C3O2)O
Compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-piperidinecarboxamide
SMILES: CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)C2CCCN(C2)CC3=CC(=C(C=C3)OC)OC
Compound: sophoranone
SMILES: CC(C)=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2ccc(O)c(CC=C(C)C)c2O1
Compound: 9-amino-1,2,3,4-tetrahydroacridin-1-ol
SMILES: C1CC(C2=C(C3=CC=CC=C3N=C2C1)N)O
Compound: 2-[3-(trifluoromethyl)anilino]-3-pyridinecarboxylic acid (3-oxo-1H-isobenzofuran-1-yl) ester
SMILES: C1=CC=C2C(=C1)C(OC2=O)OC(=O)C3=C(N=CC=C3)NC4=CC=CC(=C4)C(F)(F)F
Compound: (1R)-2-(methylamino)-1-phenyl-1-propanol
SMILES: CC([C@@H](C1=CC=CC=C1)O)NC
Compound: 6-(3,5-dimethyl-4-isoxazolyl)-N-[(1-methyl-2-piperidinyl)methyl]-4-quinazolinamine
SMILES: CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N=CN=C3NCC4CCCCN4C
Compound: (2S,4aS,6aS,6bR,10S,12aS,14bR)-10-(3-carboxy-1-oxopropoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILES: C[C@]12CC[C@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O
Compound: N-(1-hydroxybutan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILES: CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C
Compound: 5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol
SMILES: C1CC2=CC(=C(C=C2C3C1NCC4=CC=CC=C34)O)O
Compound: 2-(trifluoromethylsulfonyl)-6,11-dihydro-5H-dibenzo[1,3-e:1',2'-f][7]annulen-11-ol
SMILES: C1CC2=CC=CC=C2C(C3=C1C=CC(=C3)S(=O)(=O)C(F)(F)F)O
Compound: 7-hydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-2-one
SMILES: C1=CC(=O)OC2=CC(=C(C=C21)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Compound: 3-acetyl-5-hydroxy-4,5-dimethyl-1-octyl-2-pyrrolone
SMILES: CCCCCCCCN1C(=O)C(=C(C1(C)O)C)C(=O)C
Compound: (-)-hygrine
SMILES: CN1CCC[C@H]1CC(C)=O
Compound: 2,4-dinitrotoluene
SMILES: Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Compound: soraphen A
SMILES: CO[C@@H]1[C@@H](O)[C@H](C)[C@H]2O[C@]1(O)[C@H](C)C(=O)O[C@@H](CCCC[C@H](OC)[C@H](OC)\C=C\[C@@H]2C)c1ccccc1
Compound: 1-pyrrolidinyl-[1-[(2,3,4-trimethoxyphenyl)methyl]-3-piperidinyl]methanone
SMILES: COC1=C(C(=C(C=C1)CN2CCCC(C2)C(=O)N3CCCC3)OC)OC
Compound: 2-[5-(3-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=C4)F)O
Compound: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methylphenyl)methyl]-4-quinazolinamine
SMILES: CC1=CC(=CC=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCCO5
Compound: 3,5-dimethoxy-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILES: COC1=CC(=CC(=C1)C(=O)NC2=NC=NN2)OC
Compound: 1-cyano-2-(2-methylbutan-2-yl)-3-(3-pyridinyl)guanidine
SMILES: CCC(C)(C)N=C(NC#N)NC1=CN=CC=C1
Compound: 5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
SMILES: COC1=CC2=C(C=C1)NC=C2C3=CCNCC3
Compound: 2-(4-fluorophenyl)sulfonyl-3-[1-(3-nitrophenyl)sulfonyl-2-pyrrolyl]-2-propenenitrile
SMILES: C1=CC(=CC(=C1)S(=O)(=O)N2C=CC=C2C=C(C#N)S(=O)(=O)C3=CC=C(C=C3)F)[N+](=O)[O-]
Compound: 4-[2,3-bis(4-hydroxyphenyl)-4-propyl-1H-pyrazol-5-ylidene]-1-cyclohexa-2,5-dienone
SMILES: CCCC1=C(N(NC1=C2C=CC(=O)C=C2)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
Compound: N-[3-(1,3-benzothiazol-2-yl)-5-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide
SMILES: CC(C)N1CC2=C(C1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)C
Compound: 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-8-methoxy-N-(phenylmethyl)-4-quinazolinamine
SMILES: COC1=CC=CC2=C1N=C(N=C2NCC3=CC=CC=C3)N4CCOC5=CC=CC=C54
Compound: 1-(2,6-difluorophenyl)sulfonyl-4-(2-naphthalenylsulfonyl)piperazine
SMILES: C1CN(CCN1S(=O)(=O)C2=CC3=CC=CC=C3C=C2)S(=O)(=O)C4=C(C=CC=C4F)F
Compound: 4-fluorobenzoic acid 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]but-2-ynyl ester
SMILES: C1=CC=C(C=C1)C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)F
Compound: 7,10-dimethyl-2,4-dioxo-8-benzo[g]pteridinecarboxaldehyde
SMILES: CC1=CC2=C(C=C1C=O)N(C3=NC(=O)NC(=O)C3=N2)C
Compound: 2-[(4-methylphenyl)methylthio]-5-(1-naphthalenyl)-1,3,4-oxadiazole
SMILES: CC1=CC=C(C=C1)CSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43
Compound: 2-phenyl-N-[4-(2-thiazolylsulfamoyl)phenyl]-4-quinolinecarboxamide
SMILES: C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC5=NC=CS5
Compound: LSM-1988
SMILES: CN(C)CC1=CC=C(C=C1)C2=NC3=CC=CC4=C3N2CCNC4=O
Compound: 2-(1H-benzimidazol-2-ylmethoxymethyl)-1H-benzimidazole
SMILES: C1=CC=C2C(=C1)NC(=N2)COCC3=NC4=CC=CC=C4N3
Compound: 3-amino-N-[4-chloro-2-[oxo(1H-pyrrol-2-yl)methyl]phenyl]propanamide
SMILES: C1=CNC(=C1)C(=O)C2=C(C=CC(=C2)Cl)NC(=O)CCN
Compound: 3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILES: CC1=NN=C2N1N=C(C=C2)C3=CC(=CC=C3)C(F)(F)F
Compound: N-[4-(4-morpholinyl)butyl]-2-benzofurancarboxamide
SMILES: C1COCCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2
Compound: 4-chlorobenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)Cl
Compound: 1-phenyl-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one
SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)C2=CC=CC=C2
Compound: 4-[5-oxo-7-(1-piperazinyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]benzoic acid
SMILES: C1CN(CCN1)C2=CC(=O)N3C(=N2)SC(=N3)C4=CC=C(C=C4)C(=O)O
Compound: 5-methyl-3-phenyl-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILES: CC1=NC2=C(C=NN2C(=C1)C3=CC=NC=C3)C4=CC=CC=C4
Compound: 3-chloro-1-(3,4-dichlorophenyl)-4-(dimethylamino)pyrrole-2,5-dione
SMILES: CN(C)C1=C(C(=O)N(C1=O)C2=CC(=C(C=C2)Cl)Cl)Cl
Compound: 2-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-pyrimidinamine
SMILES: C1OC2=C(O1)C=C(C=C2)C3=NC=CC(=N3)NCC4=CN=CC=C4
Compound: 7-but-2-enyl-3-methyl-8-(3-phenylpropylthio)purine-2,6-dione
SMILES: CC=CCN1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=O)C
Compound: 2-[[4-(2-hydroxyethylamino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]benzamide
SMILES: C1CCN(C1)C2=NC(=NC(=N2)NCCO)NC3=CC=CC=C3C(=O)N
Compound: docosa-13,16,19-trienoic acid
SMILES: CCC=CCC=CCC=CCCCCCCCCCCCC(=O)O
Compound: LSM-2007
SMILES: CN1CCC2=CC=CC=C2CC3=C(CC1)C4=CC=CC=C4N3
Compound: 2-(2-methylanilino)-N'-(2-pyrrolylidenemethyl)acetohydrazide
SMILES: CC1=CC=CC=C1NCC(=O)NNC=C2C=CC=N2
Compound: cyclopropanecarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1CC1C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43
Compound: 4-[(1-methyl-5-tetrazolyl)thio]-5-(1-naphthalenyl)thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC5=CC=CC=C54
Compound: 2-(4-morpholinyl)-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]-9-(3-thiophenyl)-6-purinamine
SMILES: C1COCCN1C2=NC3=C(C(=N2)NCC4=NC5=C(N4)C=C(C=C5)[N+](=O)[O-])N=CN3C6=CSC=C6
Compound: 2-[[1-[(3-bromophenyl)methyl]-3-indolyl]sulfonyl]-N-(5-methyl-3-isoxazolyl)acetamide
SMILES: CC1=CC(=NO1)NC(=O)CS(=O)(=O)C2=CN(C3=CC=CC=C32)CC4=CC(=CC=C4)Br
Compound: LSM-2017
SMILES: CC1=CC=CC=C1CN2C(=O)[C@H]3CC4=C(C(N3C2=O)(C)C)NC5=CC=CC=C45
Compound: 2-(2-methylphenoxy)-1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]ethanone
SMILES: CC1=CC=CC=C1OCC(=O)N2CCN(CC2)C3=C4C5=C(CCCC5)SC4=NC(=N3)C
Compound: N-[4-[(4,6-dimethyl-2-pyrimidinyl)sulfamoyl]phenyl]-2-phenyl-4-quinolinecarboxamide
SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5)C
Compound: 3-cyclohexyl-6-[4-(2,3-dichlorophenyl)-1-piperazinyl]-1H-pyrimidine-2,4-dione
SMILES: C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
Compound: 7-[(1R,2R,3S,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-(1-piperidinyl)cyclopentyl]-4-heptenoic acid
SMILES: C1CCN(CC1)[C@H]2[C@H](C[C@@H]([C@@H]2CCC=CCCC(=O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4)O
Compound: 1-(4-chlorophenyl)-5-[[[methylamino(sulfanylidene)methyl]hydrazinylidene]methyl]-4-pyrazolecarboxylic acid methyl ester
SMILES: CNC(=S)NN=CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)OC
Compound: (2R)-2-amino-N-[4-chloro-2-[oxo(1H-pyrrol-2-yl)methyl]phenyl]propanamide
SMILES: C[C@H](C(=O)NC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CN2)N
Compound: 6-(1,3-benzodioxol-5-yl)-N-[[(2S)-2-oxolanyl]methyl]-4-quinazolinamine
SMILES: C1C[C@H](OC1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5
Compound: 2-(2-methylphenyl)-3H-isoindol-1-one
SMILES: CC1=CC=CC=C1N2CC3=CC=CC=C3C2=O
Compound: 1,1,1-trifluoro-N-[4-[2-[4-[2-[3-(trifluoromethylsulfonylamino)phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]methanesulfonamide
SMILES: CC(C)(C1=CC=C(C=C1)C(C)(C)C2=CC(=CC=C2)NS(=O)(=O)C(F)(F)F)C3=CC=C(C=C3)NS(=O)(=O)C(F)(F)F
Compound: N-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c][1]benzopyran-3-yl]hex-4-ynyl]methanesulfonamide
SMILES: CC1=CC[C@@H]2[C@@H](C1)C3=C(C=C(C=C3O)CC#CCCCNS(=O)(=O)C)OC2(C)C
Compound: LSM-2031
SMILES: CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=CC=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC
Compound: 2-[[(4-tert-butylphenyl)-oxomethyl]amino]-4-chlorobenzoic acid
SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)Cl)C(=O)O
Compound: Sorgolactone
SMILES: C[C@H]1CCCC2=C1[C@H]1OC(=O)\C(=C\O[C@@H]3OC(=O)C(C)=C3)[C@H]1C2
Compound: [4-[2-(3-chlorophenyl)-5-(3-pyridinyl)-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-furanyl)methanone
SMILES: C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)Cl)C5=CN=CC=C5)C(=O)C6=COC=C6
Compound: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-[2-(methylthio)-4-pyrimidinyl]-2-thiophenesulfonamide
SMILES: CSC1=NC=CC(=N1)C2=CC=C(S2)S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O
Compound: 2-[[cyclohexyl(oxo)methyl]amino]acetic acid [2-(2-chloroanilino)-2-oxoethyl] ester
SMILES: C1CCC(CC1)C(=O)NCC(=O)OCC(=O)NC2=CC=CC=C2Cl
Compound: 6-chloro-7-[2-(4-morpholinyl)ethylamino]quinoline-5,8-dione
SMILES: ClC1=C(NCCN2CCOCC2)C(=O)C2=C(C=CC=N2)C1=O
Compound: 2-(1-methoxy-2-naphthalen-1-ylethylidene)propanedinitrile
SMILES: COC(=C(C#N)C#N)CC1=CC=CC2=CC=CC=C21
Compound: 7-fluoro-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
SMILES: COC1=C(C=C2C(=C1)C3=C(N2)C(=O)NCC3)F
Compound: 4-hydroxy-N,1-dimethyl-2-oxo-N-phenyl-3-quinolinecarboxamide
SMILES: CN1C2=CC=CC=C2C(=C(C1=O)C(=O)N(C)C3=CC=CC=C3)O
Compound: 2-(butylthio)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILES: CCCCSC1=NC(=O)C2=C(N1)CCC2
Compound: 3-[(3,4-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: COC1=CC2=C(C=C1)C(=O)C(=CC3=CC(=C(C=C3)OC)OC)CO2
Compound: 7-hydroxy-2,3,4,5-tetrahydrobenzofuro[2,3-c]azepin-1-one
SMILES: C1CC2=C(C(=O)NC1)OC3=C2C=C(C=C3)O
Compound: benzoic acid [(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl] ester
SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8
Compound: 1-(1-benzimidazolyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one
SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C=NC3=CC=CC=C32
Compound: N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine
SMILES: C1CC(CCC1CNCC2=CC=CC=C2Cl)CNCC3=CC=CC=C3Cl
Compound: 2-[(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile
SMILES: C1=C(C=C(C(=C1O)O)O)C=C(C#N)C#N
Compound: 2-(4-ethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILES: CCC1=CC=C(C=C1)OCC(=O)NC2=NC=NN2
Compound: 1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one
SMILES: CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)C=CC4=CC=CC=C4)OC(C=C3)(C)C)O)O
Compound: N-[3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide
SMILES: CC(C)N1CCCC2=C(C1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)C
Compound: 1-methyl-4-[(4-methylphenyl)thio]-3-nitro-2-quinolinone
SMILES: CC1=CC=C(C=C1)SC2=C(C(=O)N(C3=CC=CC=C32)C)[N+](=O)[O-]
Compound: 4-methoxy-6-phenyl-1H-pyrimidine-2-thione
SMILES: COC1=NC(=S)NC(=C1)C2=CC=CC=C2
Compound: 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopent-3-enyl]heptanoic acid
SMILES: CCCCC[C@@H](C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O
Compound: sotalol hydrochloride
SMILES: Cl.CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
Compound: 3,5-dichloro-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2-hydroxy-6-methoxybenzamide
SMILES: CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)O
Compound: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-8-quinolinesulfonamide
SMILES: C1=CC2=C(C(=C1)S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O)N=CC=C2
Compound: 3-[(1-methyl-3-indolyl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
SMILES: CN1C=C(C2=CC=CC=C21)C=C3C4=C(C=CC=N4)NC3=O
Compound: 2-bromo-N-phenylbenzamide
SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2Br
Compound: 10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-1-benzo[b][1,4]benzodioxepincarboxylic acid
SMILES: CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)C=O)O
Compound: 1-(3,4-dihydroxyphenyl)-2-(1-imidazolyl)ethanone
SMILES: C1=CC(=C(C=C1C(=O)CN2C=CN=C2)O)O
Compound: 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILES: CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3
Compound: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2-pyridinylsulfonyl)piperazine
SMILES: C1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=CC=CC=N4
Compound: 4-chlorobenzoic acid [1-(2-thiazolyl)ethylideneamino] ester
SMILES: CC(=NOC(=O)C1=CC=C(C=C1)Cl)C2=NC=CS2
Compound: 3-methyl-2-phenyl-N-[(1S)-1-phenylpropyl]-4-quinolinecarboxamide
SMILES: CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)C
Compound: Soularubinone
SMILES: C[C@H]1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)CC(C)(C)O)[C@@H]14
Compound: 5-(2-fluoroanilino)-8-quinolinol
SMILES: C1=CC=C(C(=C1)NC2=C3C=CC=NC3=C(C=C2)O)F
Compound: 5-(3-pyridinyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILES: C1=CC(=CN=C1)C2=CC3=C(C=C2)NC(=O)C3=CC4=CC=CN4
Compound: 1-tert-butyl-5-[(4-fluoro-2,6-dimethylphenyl)methyl]-4-pyrazolo[3,4-d]pyrimidinone
SMILES: CC1=CC(=CC(=C1CN2C=NC3=C(C2=O)C=NN3C(C)(C)C)C)F
Compound: 6-(3-furanyl)-N-(3-pyridinylmethyl)-4-quinazolinamine
SMILES: C1=CC(=CN=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=COC=C4
Compound: 6-chloro-N-(3,4-dimethylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILES: CC1=C(C=C(C=C1)NS(=O)(=O)C2=C(C=C3C(=C2)OCC(=O)N3)Cl)C
Compound: 2-(4-aminophenyl)-6-hydroxy-1-benzopyran-4-one
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=CC(=C3)O)N
Compound: 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(phenylmethyl)-4-pyrimidinamine
SMILES: C1COC2=CC=CC=C2N1C3=NC=CC(=N3)NCC4=CC=CC=C4
Compound: 2-(4-hydroxyphenyl)-3-methyl-1-(10-pentylsulfonyldecyl)-5-indolol
SMILES: CCCCCS(=O)(=O)CCCCCCCCCCN1C2=C(C=C(C=C2)O)C(=C1C3=CC=C(C=C3)O)C
Compound: 3-(3-benzoyl-6-chloro-4,5-dihydroxy-7-benzofuranyl)pentane-2,4-dione
SMILES: CC(=O)C(C1=C(C(=C(C2=C1OC=C2C(=O)C3=CC=CC=C3)O)O)Cl)C(=O)C
Compound: N-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butyl]-9H-fluorene-2-carboxamide
SMILES: C1CN(CCN1CCCCNC(=O)C2=CC3=C(C=C2)C4=CC=CC=C4C3)C5=C(C(=CC=C5)Cl)Cl
Compound: soyasapogenol B
SMILES: [H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C
Compound: 4-(4-chlorophenyl)-1-(1H-indol-3-ylmethyl)-4-piperidinol
SMILES: C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CC3=CNC4=CC=CC=C43
Compound: 2-[(1,3-dimethyl-2,6-dioxo-7-propyl-8-purinyl)thio]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILES: CCCN1C2=C(N=C1SCC(=O)NC3=NC4=C(S3)CCCC4)N(C(=O)N(C2=O)C)C
Compound: 1-[3-[4-[(1-methyl-5-tetrazolyl)thio]-5-thieno[2,3-d]pyrimidinyl]phenyl]ethanone
SMILES: CC(=O)C1=CC=CC(=C1)C2=CSC3=C2C(=NC=N3)SC4=NN=NN4C
Compound: 5-bromo-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)Br
Compound: 5-chloro-N-heptyl-1-naphthalenesulfonamide
SMILES: CCCCCCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2Cl
Compound: 3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-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)OC
Compound: 5,7-dihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-8-phenyl-6-pyrano[3,2-g][1]benzopyranone
SMILES: CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)O)C4=CC=CC=C4)O)C=CC(O2)(C)C)C
Compound: 2-[2-(5-isoquinolinylsulfonylamino)ethyl]guanidine
SMILES: C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN=C(N)N
Compound: [2-methoxy-4-(methylthio)phenyl]-[4-(phenylmethyl)-1-piperidinyl]methanone
SMILES: COC1=C(C=CC(=C1)SC)C(=O)N2CCC(CC2)CC3=CC=CC=C3
Compound: 3-[[4-(4-chlorophenyl)-1-piperazinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILES: C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=CC=C(C=C4)Cl
Compound: Soyasaponin A1
SMILES: CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O
Compound: 4-chloro-N-[(1R,2R)-2-(4-morpholinyl)cyclohexyl]benzenesulfonamide
SMILES: C1CC[C@H]([C@@H](C1)NS(=O)(=O)C2=CC=C(C=C2)Cl)N3CCOCC3
Compound: 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
SMILES: C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: 3-furanyl-[4-[5-methyl-2-(4-methylphenyl)-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone
SMILES: CC1=CC=C(C=C1)C2=NN3C(=C2)N=C(C=C3N4CCN(CC4)C(=O)C5=COC=C5)C
Compound: 5,7-dihydroxy-2,8-dimethyl-1-benzopyran-4-one
SMILES: CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C
Compound: N-methyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILES: CC(C)C1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NC
Compound: 3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-yl]-1,1-diethylurea
SMILES: CCN(CC)C(=O)N[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
Compound: N-[2-[1-(3-phenylprop-2-enyl)-2-benzimidazolyl]ethyl]cyclohexanecarboxamide
SMILES: C1CCC(CC1)C(=O)NCCC2=NC3=CC=CC=C3N2CC=CC4=CC=CC=C4
Compound: N-[2-[2-(phenylmethyl)-1H-indol-3-yl]ethyl]pentanamide
SMILES: CCCCC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=CC=CC=C3
Compound: N-[2-chloro-5-(trifluoromethyl)phenyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-amine
SMILES: C1=CC(=C(C=C1C(F)(F)F)NC2=NN=C(S2)C3=CC=NC=C3)Cl
Compound: 4-(1-oxoeicosa-5,8,11,14-tetraenylamino)butanoic acid
SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCC(=O)O
Compound: soyasaponin I
SMILES: [H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C
Compound: 1-methyl-10-[2-(4-methyl-1-piperazinyl)-1-oxoethyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
SMILES: CC1=C2C(=CS1)C(=O)NC3=CC=CC=C3N2C(=O)CN4CCN(CC4)C
Compound: 3-(carboxymethyl)-2-quinolinecarboxylic acid
SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C(=O)O)CC(=O)O
Compound: N-[[(3S,9R,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcarbamic acid 2-methoxyethyl ester
SMILES: C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)OCCOC
Compound: 5-[[[(tert-butylamino)-sulfanylidenemethyl]hydrazinylidene]methyl]-1-(2,4-difluorophenyl)-4-pyrazolecarboxylic acid methyl ester
SMILES: CC(C)(C)NC(=S)NN=CC1=C(C=NN1C2=C(C=C(C=C2)F)F)C(=O)OC
Compound: LSM-2115
SMILES: CC(C)C1=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC
Compound: 6-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2,4-dimethyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone
SMILES: CC1=C(C(=C(C=C1)Cl)CN2C(=O)C3=C(C=N2)C4=C(N3C)C=C(S4)C)F
Compound: 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine
SMILES: CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC
Compound: 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-4-thiazolyl)methyl]-4-quinazolinamine
SMILES: CC1=NC(=CS1)CN(C)C2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5
Compound: 4-[5-(2-pyridinyl)-1H-pyrazol-4-yl]quinoline
SMILES: C1=CC=C2C(=C1)C(=CC=N2)C3=C(NN=C3)C4=CC=CC=N4
Compound: ryuvidine
SMILES: CC1=NC2=C(S1)C(=O)C=C(NC1=CC=C(C)C=C1)C2=O
Compound: sparfloxacin
SMILES: C[C@H]1CN(C[C@@H](C)N1)c1c(F)c(N)c2c(c1F)n(cc(C(O)=O)c2=O)C1CC1
Compound: 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILES: CCCN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC(=C(C=C3)OC)OC
Compound: 3-ethyl-6-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-1H-pyrimidine-2,4-dione
SMILES: CCN1C(=O)C=C(NC1=O)N2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F
Compound: Corynanthine
SMILES: COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
Compound: 1-[4-[3-(dimethylamino)phenyl]-2-pyrimidinyl]-4-piperidinecarboxamide
SMILES: CN(C)C1=CC=CC(=C1)C2=NC(=NC=C2)N3CCC(CC3)C(=O)N
Compound: 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,4]benzodiazepin-13-yl)benzoic acid
SMILES: CC1(CCC(C2=CC3=C(C=C21)N=C(C4=CC=CC=C4N3C)C5=CC=C(C=C5)C(=O)O)(C)C)C
Compound: LSM-2128
SMILES: CC1(CC2=CC(=C(C=C2C3=CC4=NC5=CC=CC=C5N=C4N31)OC)OC)C
Compound: 2-(4-fluorophenyl)-1,2-benzothiazol-3-one
SMILES: C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=C(C=C3)F
Compound: 2-(1H-benzimidazol-2-yl)-3-(5-nitro-2-furanyl)-2-propenenitrile
SMILES: C1=CC=C2C(=C1)NC(=N2)C(=CC3=CC=C(O3)[N+](=O)[O-])C#N
Compound: 3-hydroxy-2-imino-6-(1-piperidinyl)-4-pyrimidinamine
SMILES: C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O
Compound: 1-[4-[(5-bromo-2-pyridinyl)-[(4-chlorophenyl)methyl]amino]butyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
SMILES: C1=CC(=CC=C1CN(CCCCNC(=S)NCCCC2=CN=CN2)C3=NC=C(C=C3)Br)Cl
Compound: Spathelia bischromene
SMILES: Cc1cc(=O)c2c3OC(C)(C)C=Cc3c3OC(C)(C)C=Cc3c2o1
Compound: (8R)-7-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-13,14-diol
SMILES: C=CCN1CCC2=CC=CC3=C2[C@H]1CC4=C3C(=C(C=C4)O)O
Compound: 6-(2-chlorophenyl)-N-[(3-methylphenyl)methyl]-4-quinazolinamine
SMILES: CC1=CC(=CC=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC=CC=C4Cl
Compound: N-(1-isoquinolinyl)-4-[3-(trifluoromethyl)phenyl]-1-piperazinecarbothioamide
SMILES: C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C(=S)NC3=NC=CC4=CC=CC=C43
Compound: LSM-2148
SMILES: CC1(C=CC2=C(O1)C(=C(C=C2)OC)C(=O)C=CC3=CC=CC=C3)C
Compound: N-(5-chloro-2-methoxyphenyl)-5-pyridin-4-yl-1,3,4-thiadiazol-2-amine
SMILES: COC1=C(C=C(C=C1)Cl)NC2=NN=C(S2)C3=CC=NC=C3
Compound: 6-(3-furanyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
SMILES: C1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=COC=C4
Compound: N-[1-(4-acetamidophenyl)ethylideneamino]cyclopentanecarboxamide
SMILES: CC(=NNC(=O)C1CCCC1)C2=CC=C(C=C2)NC(=O)C
Compound: 3,4-difluorobenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC(=C(C=C4)F)F
Compound: 3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)-oxomethyl]-2-propenenitrile
SMILES: C1=CC(=C(C=C1C=C(C#N)C(=O)C2=CC(=C(C=C2)O)O)O)O
Compound: 3-furanyl-[4-[2-(3-methoxyphenyl)-5,6-dimethyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone
SMILES: CC1=C(N2C(=CC(=N2)C3=CC(=CC=C3)OC)N=C1C)N4CCN(CC4)C(=O)C5=COC=C5
Compound: Specionin
SMILES: CCO[C@@H]1C[C@H]2[C@H](OC(=O)c3ccc(O)cc3)[C@@H]3O[C@]3(CO)[C@H]2[C@@H](OCC)O1
Compound: 7-chloro-4-hydroxy-3-(3-phenoxyphenyl)-1H-quinolin-2-one
SMILES: C1=CC=C(C=C1)OC2=CC=CC(=C2)C3=C(C4=C(C=C(C=C4)Cl)NC3=O)O
Compound: 3-[3-[(1,3-benzothiazol-2-ylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide
SMILES: COC1=CC(=CC(=C1O)CSC2=NC3=CC=CC=C3S2)C=C(C#N)C(=O)N
Compound: 2-[4-oxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)-4-pyrazolyl]methylidene]-2-sulfanylidene-3-thiazolidinyl]ethanesulfonic acid
SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NN(C=C3C=C4C(=O)N(C(=S)S4)CCS(=O)(=O)O)C5=CC=CC=C5
Compound: 1-[4-[5-(2-furanyl)-2-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]ethanone
SMILES: CC(=O)N1CCN(CC1)C2=CC(=NC3=CC(=NN32)C4=CC=CC=C4)C5=CC=CO5
Compound: 1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
SMILES: C1=CC(=C(C=C1CN(CCCNC(=S)NCCCC2=CN=CN2)C3=NC=C(C=C3)Br)Cl)Cl
Compound: 3-[3-(4-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropanamide
SMILES: CCCCC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NCC
Compound: 4-chloro-1-ethyl-3-nitro-2-quinolinone
SMILES: CCN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])Cl
Compound: 3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
SMILES: C1=CC=C2C(=C1)C(=CC3=CN=CN3)C(=O)N2
Compound: 1-[4-(1-pyrrolidinyl)but-2-ynyl]pyrrolidine
SMILES: C1CCN(C1)CC#CCN2CCCC2
Compound: 5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]-1-piperazinyl]propyl]-1H-pyrimidine-2,4-dione
SMILES: CC1=CNC(=O)N(C1=O)CCCN2CCN(CC2)C3=CC=CC=C3OCC(F)(F)F
Compound: spectinomycin
SMILES: CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O
Compound: 3-phenyl-6-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-1H-pyrimidine-2,4-dione
SMILES: C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C3=CC(=O)N(C(=O)N3)C4=CC=CC=C4
Compound: 5,7-dimethoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-8-phenyl-6-pyrano[3,2-g][1]benzopyranone
SMILES: CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)OC)C4=CC=CC=C4)OC)C=CC(O2)(C)C)C
Compound: 1-(4-chlorophenyl)sulfonyl-2-benzimidazolamine
SMILES: C1=CC=C2C(=C1)N=C(N2S(=O)(=O)C3=CC=C(C=C3)Cl)N
Compound: 2,4-difluoro-N-[2-[1-[2-(4-methylphenoxy)ethyl]-2-benzimidazolyl]ethyl]benzamide
SMILES: CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCNC(=O)C4=C(C=C(C=C4)F)F