MonarchInit/C3PO huggingface dataset:
Compound: 1-[2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole
SMILES: C1=CC(=C(C=C1Cl)Cl)C(=CN2C=NC=N2)Cl
Compound: 6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-4-pyrano[2,3-h][1]benzopyranone
SMILES: CC1(C=CC2=C3C(=CC(=C2O1)OC)C(=O)C(=CO3)C4=CC5=C(C=C4OC)OCO5)C
Compound: N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamide
SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C
Compound: 4-chloro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide
SMILES: C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)Cl
Compound: 1-[2-[[(2,4-dichloroanilino)-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=C(C=C(C=C2)Cl)Cl
Compound: 2-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenyl-4-pyrazolyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]ethanesulfonic acid
SMILES: C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)OCC4=CC=CC=C4F)C=C5C(=O)N(C(=S)S5)CCS(=O)(=O)O
Compound: 1-[4-(4-aminophenyl)-1-piperazinyl]ethanone
SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)N
Compound: 6-(3-pyridinyl)-N-(3-pyridinylmethyl)-4-quinazolinamine
SMILES: C1=CC(=CN=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CN=CC=C4
Compound: 4-[(1-methyl-5-tetrazolyl)thio]-5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)C(F)(F)F
Compound: Staphidine
SMILES: CN1C[C@@H]2CC3=C(CC[C@@]45CC6[C@@H](C=C34)[C@]63CC[C@@]4(C[C@]67CC[C@H]8[C@]9%10CCC[C@@]8(C)CN(C)C9C6C[C@H]4C[C@H]7%10)O[C@@H]53)[C@@](C)(C2)C1
Compound: N-[1-[(cyclohexylamino)-oxomethyl]cyclohexyl]-N-(thiophen-2-ylmethyl)-2-pyridinecarboxamide
SMILES: C1CCC(CC1)NC(=O)C2(CCCCC2)N(CC3=CC=CS3)C(=O)C4=CC=CC=N4
Compound: 1-(4-nitrophenyl)-1-cyclopentanecarboxylic acid 2-(diethylamino)ethyl ester
SMILES: CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=C(C=C2)[N+](=O)[O-]
Compound: 6-[(2,5-difluorophenyl)methyl]-2,4-dimethyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone
SMILES: CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=C(C=CC(=C4)F)F
Compound: N-cyclohexyl-N-methyl-4-[(2-oxo-1H-quinolin-6-yl)oxy]butanamide
SMILES: CN(C1CCCCC1)C(=O)CCCOC2=CC3=C(C=C2)NC(=O)C=C3
Compound: 4-hydroxy-3-methoxybenzoic acid [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC(=C(C=C3)O)OC
Compound: 9H-pyrido[3,4-b]indole-3-carboxylic acid methyl ester
SMILES: COC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
Compound: 2-(4-morpholinyl)-N'-[(2-nitrophenyl)-oxomethyl]-4-thiazolecarbohydrazide
SMILES: C1COCCN1C2=NC(=CS2)C(=O)NNC(=O)C3=CC=CC=C3[N+](=O)[O-]
Compound: 3-[[4-(4-iodophenyl)-1-piperazinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILES: C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=CC=C(C=C4)I
Compound: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chlorobenzamide
SMILES: C1CN2CCC1[C@H](C2)NC(=O)C3=CC=C(C=C3)Cl
Compound: N-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILES: CC1=CC(=CC=C1)NS(=O)(=O)C2=CC3=C(C=C2)NC(=O)CC3
Compound: 1,6-dimethyl-3-propylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILES: CCCC1=NN(C2=NC(=O)N(C(=O)C2=N1)C)C
Compound: ketotifen
SMILES: CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1
Compound: 6-(3-chloroanilino)-9-cyclopentyl-2-purinecarbonitrile
SMILES: C1CCC(C1)N2C=NC3=C2N=C(N=C3NC4=CC(=CC=C4)Cl)C#N
Compound: 3-furanyl-[4-[2-(4-methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone
SMILES: COC1=CC=C(C=C1)C2=NN3C(=C2)N=C(C=C3N4CCN(CC4)C(=O)C5=COC=C5)C6=CC=CC=C6
Compound: LSM-2640
SMILES: CS(=O)(=O)C(=CC1=CC=CN1S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])C#N
Compound: LSM-2643
SMILES: CC1=CC(=CC=C1)CN2C(=O)[C@@H]3CC4=C(C(N3C2=O)(C)C)NC5=CC=CC=C45
Compound: 2-fluorobenzoic 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=CC=C4F
Compound: N-[3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]acetamide
SMILES: CC(=O)NC1=C(C2=C(S1)COCC2)C3=NC4=CC=CC=C4S3
Compound: eicosa-5,8,11,14-tetraenamide
SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)N
Compound: 1-[2-(3,4-dichlorophenyl)ethyl]-4-methylpiperazine
SMILES: CN1CCN(CC1)CCC2=CC(=C(C=C2)Cl)Cl
Compound: 2-amino-1-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxopyridine-3,5-dicarbonitrile
SMILES: CC1=CC=C(C=C1)C2=C(C(=O)N(C(=C2C#N)N)C3=CC=C(C=C3)Cl)C#N
Compound: 2-(3-chlorophenyl)-5-(prop-2-enylamino)-4-oxazolecarbonitrile
SMILES: C=CCNC1=C(N=C(O1)C2=CC(=CC=C2)Cl)C#N
Compound: 3-[(1-methyl-3-indolyl)methylidene]-2-oxo-1H-indole-5-sulfonamide
SMILES: CN1C=C(C2=CC=CC=C21)C=C3C4=C(C=CC(=C4)S(=O)(=O)N)NC3=O
Compound: 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenyl-2-propen-1-one
SMILES: COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=CC=C2)O
Compound: N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide
SMILES: CC(=O)NC1=C(C2=C(S1)CNC2)C3=NC4=CC=CC=C4S3
Compound: N-(4-chloro-2,5-dimethoxyphenyl)-5-cyclopropyl-3-isoxazolecarboxamide
SMILES: COC1=CC(=C(C=C1NC(=O)C2=NOC(=C2)C3CC3)OC)Cl
Compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-5-thieno[3,2-b]pyrrolecarboxamide
SMILES: CCOC1=C(C=C(C=C1)CCNC(=O)C2=CC3=C(N2CC4=CC=CC(=C4)C)C=CS3)OCC
Compound: N-(1,3-benzodioxol-5-ylmethyl)-6-(3-furanyl)-4-quinazolinamine
SMILES: C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3C=C(C=C4)C5=COC=C5
Compound: 2-(2-phenylethylthio)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILES: C1CC2=C(C1)NC(=NC2=O)SCCC3=CC=CC=C3
Compound: 2-(4-chlorophenyl)-4-(ethylthio)-6-(1-pyrrolidinyl)pyrimidine
SMILES: CCSC1=NC(=NC(=C1)N2CCCC2)C3=CC=C(C=C3)Cl
Compound: LSM-2664
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=C(C=C(C=C4)NC(=O)C5=CC=CC=N5)Cl
Compound: [4-[2-(3-chlorophenyl)-5-(3-fluorophenyl)-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-furanyl)methanone
SMILES: C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)Cl)C5=CC(=CC=C5)F)C(=O)C6=COC=C6
Compound: 5-amino-1-tert-butyl-3-(1-naphthalenylmethyl)-4-pyrazolecarbonitrile
SMILES: CC(C)(C)N1C(=C(C(=N1)CC2=CC=CC3=CC=CC=C32)C#N)N
Compound: 5-[[4-(2,6-difluorophenyl)sulfonyl-1-piperazinyl]sulfonyl]-1-methylindole
SMILES: CN1C=CC2=C1C=CC(=C2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)C4=C(C=CC=C4F)F
Compound: (1,2-dimethyl-3-imidazo[1,2-a]pyridin-4-iumyl)-diphenylmethanol
SMILES: CC1=C([N+]2=CC=CC=C2N1C)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
Compound: 4-tert-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O
Compound: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide
SMILES: C1CNCC2=C1C(=C(S2)NC(=O)C(F)F)C3=NC4=CC=CC=C4S3
Compound: N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
SMILES: CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)OCCN(C)C
Compound: [4,5-bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone
SMILES: CN1CCN(CC1)C(=O)C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC
Compound: 8-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-8-azaspiro[4.5]decane-7,9-dione
SMILES: COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)CC4(CCCC4)CC3=O
Compound: magnesium distearate
SMILES: [Mg++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O
Compound: 2H-pyrazolo[4,3-b]quinoxalin-3-amine
SMILES: C1=CC2=NC3=C(NN=C3N=C2C=C1)N
Compound: N-[2-(3,4-diethoxyphenyl)ethyl]-2-pyridinecarboxamide
SMILES: CCOC1=C(C=C(C=C1)CCNC(=O)C2=CC=CC=N2)OCC
Compound: 3-[1-(benzenesulfonyl)-2-pyrrolyl]-2-methylsulfonyl-2-propenenitrile
SMILES: CS(=O)(=O)C(=CC1=CC=CN1S(=O)(=O)C2=CC=CC=C2)C#N
Compound: 6,8-dimethyl-N-[4-[(5-methyl-3-isoxazolyl)sulfamoyl]phenyl]-2-(2-pyridinyl)-4-quinolinecarboxamide
SMILES: CC1=CC(=C2C(=C1)C(=CC(=N2)C3=CC=CC=N3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC5=NOC(=C5)C)C
Compound: 2-hydroxy-4-methoxy-6-methylbenzoic acid methyl ester
SMILES: CC1=CC(=CC(=C1C(=O)OC)O)OC
Compound: 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid
SMILES: CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)O)OC
Compound: 6-[[[1-(4-propan-2-ylphenyl)-5-tetrazolyl]thio]methyl]-1,3,5-triazine-2,4-diamine
SMILES: CC(C)C1=CC=C(C=C1)N2C(=NN=N2)SCC3=NC(=NC(=N3)N)N
Compound: 2-[(6-methyl-1,3-benzoxazol-2-yl)amino]-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one
SMILES: CC1=CC2=C(C=C1)N=C(O2)NC3=NC4(CCCC4)C5=C(N3)CCCC5=O
Compound: 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-5-heptenoic acid
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]1O)C=C[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O
Compound: 2-oxo-1,4-dihydroquinazoline-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)N3CC4=CC=CC=C4NC3=O
Compound: N'-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methylidene]methanimidamide
SMILES: COC1=CC=CC(=C1)C=NC=NC2=CC(=CC=C2)OC
Compound: 2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole
SMILES: CC1=CC=C(C=C1)C2=CN3C4=C(CCCC4)SC3=N2
Compound: 1-[2-[[[2-chloro-4-(trifluoromethyl)anilino]-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=C(C=C(C=C2)C(F)(F)F)Cl
Compound: 2-chloro-5-nitro-N-pyridin-4-ylbenzamide
SMILES: C1=CC(=C(C=C1[N+](=O)[O-])C(=O)NC2=CC=NC=C2)Cl
Compound: 1-[4-[4-(methylthio)phenyl]-2-thiazolyl]-4-piperidinecarboxamide
SMILES: CSC1=CC=C(C=C1)C2=CSC(=N2)N3CCC(CC3)C(=O)N
Compound: N-[[4-[[(4-amino-2-quinazolinyl)amino]methyl]cyclohexyl]methyl]-1-naphthalenesulfonamide
SMILES: C1CC(CCC1CNC2=NC3=CC=CC=C3C(=N2)N)CNS(=O)(=O)C4=CC=CC5=CC=CC=C54
Compound: 3-nitro-4-(phenylthio)quinoline
SMILES: C1=CC=C(C=C1)SC2=C(C=NC3=CC=CC=C32)[N+](=O)[O-]
Compound: 2-(1H-benzimidazol-2-ylmethoxymethyl)-6-nitro-1H-benzimidazole
SMILES: C1=CC=C2C(=C1)NC(=N2)COCC3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-]
Compound: 2-[3-phenyl-7-(trifluoromethyl)-1-indazolyl]acetic acid methyl ester
SMILES: COC(=O)CN1C2=C(C=CC=C2C(F)(F)F)C(=N1)C3=CC=CC=C3
Compound: 3-[(S)-[1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl]-hydroxymethyl]-2-methoxyphenol
SMILES: COC1=C(C=CC=C1O)[C@H](C2CCN(CC2)CCC3=CC=C(C=C3)F)O
Compound: 5,6-bis(4-fluoroanilino)isoindole-1,3-dione
SMILES: C1=CC(=CC=C1NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=C(C=C4)F)F
Compound: (8R)-13-methoxy-7-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,14-diol
SMILES: CN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)O)C(=C(C=C4)OC)O
Compound: 2-[[(2-chlorophenyl)-oxomethyl]amino]acetic acid [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] ester
SMILES: C1=CC=C(C(=C1)C(=O)NCC(=O)OCC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)Cl
Compound: 2,3-diphenyl-6-quinoxalinecarboxylic acid
SMILES: C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=CC=C4
Compound: 5-[[[anilino(sulfanylidene)methyl]hydrazinylidene]methyl]-1-(4-chlorophenyl)-4-pyrazolecarboxylic acid methyl ester
SMILES: COC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)Cl)C=NNC(=S)NC3=CC=CC=C3
Compound: N-(1-naphthalenyl)-5-pyridin-4-yl-1,3,4-thiadiazol-2-amine
SMILES: C1=CC=C2C(=C1)C=CC=C2NC3=NN=C(S3)C4=CC=NC=C4
Compound: 3-[2-(dipropylamino)ethyl]-1H-indole-5-carboxamide
SMILES: CCCN(CCC)CCC1=CNC2=C1C=C(C=C2)C(=O)N
Compound: 5-fluoro-2-phenyl-1,2-benzothiazol-3-one
SMILES: C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=CC(=C3)F
Compound: 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILES: C1CNCC2=C1C3=CC=CC=C3N2
Compound: LSM-2713
SMILES: C[N+]1=CNC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]
Compound: N-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-3-isoxazolecarboxamide
SMILES: COC1=C(C=C(C=C1)Cl)NC(=O)C2=NOC(=C2)C3CC3
Compound: 2-(4-chlorophenyl)-5-(prop-2-enylamino)-4-oxazolecarbonitrile
SMILES: C=CCNC1=C(N=C(O1)C2=CC=C(C=C2)Cl)C#N
Compound: 2-cyano-N-[3-[[2-cyano-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enyl]amino]propyl]-3-(3,4-dihydroxyphenyl)-2-propenamide
SMILES: C1=CC(=C(C=C1C=C(C#N)C(=O)NCCCNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N)O)O
Compound: N-[3-(4-phenyl-2-thiazolyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
SMILES: CC(C)N1CCC2=C(C1)SC(=C2C3=NC(=CS3)C4=CC=CC=C4)NC(=O)C
Compound: LSM-2721
SMILES: CC1(C2=C(C[C@@H]3N1C(=O)N(C3=O)CC4=CC(=CC=C4)OC)C5=CC=CC=C5N2)C
Compound: 1-tert-butyl-5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-pyrazolo[3,4-d]pyrimidinone
SMILES: CC1=C(C(=C(C=C1)Cl)CN2C=NC3=C(C2=O)C=NN3C(C)(C)C)F
Compound: 2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILES: CC1=CC(=CC=C1)NC2=NN3C(=O)C4=CC=CC=C4N=C3S2
Compound: 1,3-dihydroxy-6-methoxy-8-methyl-9-xanthenone
SMILES: CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)OC
Compound: 2-amino-4-(1H-indol-5-yl)buta-1,3-diene-1,1,3-tricarbonitrile
SMILES: C1=CC2=C(C=CN2)C=C1C=C(C#N)C(=C(C#N)C#N)N
Compound: 2-[5-(3-chlorophenyl)-2-furanyl]-1H-quinazolin-4-one
SMILES: C1=CC=C2C(=C1)C(=O)N=C(N2)C3=CC=C(O3)C4=CC(=CC=C4)Cl
Compound: 1-[3-[(5-bromo-2-pyridinyl)-(phenylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
SMILES: C1=CC=C(C=C1)CN(CCCNC(=S)NCCCC2=CN=CN2)C3=NC=C(C=C3)Br
Compound: INCA-6
SMILES: O=C1C=CC(=O)C2=C1C1C3=C(C=CC=C3)C2C2=C1C=CC=C2
Compound: octadeca-9,12,15-trienoic acid
SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)O
Compound: (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenyl-4-piperidinecarboxylic acid
SMILES: C[C@@H]1CN(CC[C@@]1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F
Compound: 1,2-bis(2-methylphenyl)guanidine
SMILES: CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N
Compound: 4-bromo-2-(1-piperazinyl)thiazole
SMILES: C1CN(CCN1)C2=NC(=CS2)Br
Compound: 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[2-[methyl-(phenylmethyl)amino]ethyl]benzamide
SMILES: CN(CCNC(=O)C1=CC=C(C=C1)CNS(=O)(=O)C2=CC=C(C=C2)OC)CC3=CC=CC=C3
Compound: (4-fluorophenyl)-[1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]methanone
SMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)C3=C4C=CSC4=NC=N3
Compound: (3S)-1,1-dimethyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILES: CC1(C2=C(C[C@H](N1)C(=O)O)C3=CC=CC=C3N2)C
Compound: Steganacin
SMILES: COc1cc2C[C@@H]3[C@H](COC3=O)[C@@H](OC(C)=O)c3cc4OCOc4cc3-c2c(OC)c1OC
Compound: 1-(4-methoxyphenyl)-N-(1-naphthalenylmethyl)methanamine
SMILES: COC1=CC=C(C=C1)CNCC2=CC=CC3=CC=CC=C32
Compound: 5-propoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine
SMILES: CCCOC1=NC2=C(C=C1)NC=C2C3=CCNCC3
Compound: 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-propan-2-yloxyphenyl)-4-quinazolinone
SMILES: CC(C)OC1=CC=CC(=C1)N2C(=NC3=CC=CC=C3C2=O)CCC4=CNC5=C4C=C(C=C5)Br
Compound: 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4
Compound: 1-[2-(diphenylmethyl)oxyethyl]-4-(3-phenylprop-2-enyl)piperazine
SMILES: C1CN(CCN1CCOC(C2=CC=CC=C2)C3=CC=CC=C3)CC=CC4=CC=CC=C4
Compound: N-[(4-hydroxy-3-methoxyphenyl)methyl]eicosa-5,8,11,14-tetraenamide
SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Compound: 4-(butylamino)-1-ethyl-6-methyl-5-pyrazolo[3,4-b]pyridinecarboxylic acid ethyl ester
SMILES: CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC
Compound: 3-[3-[[cyclohexyl(oxo)methyl]-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-propenoic acid methyl ester
SMILES: CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CN(C3=CC=CC(=C3)C=CC(=O)OC)C(=O)C4CCCCC4
Compound: 2-methoxy-N-[(1-methyl-2-benzimidazolyl)methyl]aniline
SMILES: CN1C2=CC=CC=C2N=C1CNC3=CC=CC=C3OC
Compound: (6aS,12aS)-9-hydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6a,12a-dihydro-6H-[1]benzopyrano[3,4-b][1]benzopyran-12-one
SMILES: CC(=CCC1=C(C=CC2=C1O[C@@H]3COC4=CC(=C(C=C4[C@@H]3C2=O)OC)OC)O)C
Compound: 15alpha-stemmadenine
SMILES: C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])(C(=O)OC)CO
Compound: N-(4-fluorophenyl)-4-[hydroxy(diphenyl)methyl]-1-piperidinecarbothioamide
SMILES: C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=S)NC4=CC=C(C=C4)F
Compound: (3S)-3-cyclopentyl-4-oxo-3-phenyldiazetidine-1,2-dicarboxylic acid dimethyl ester
SMILES: COC(=O)N1C(=O)[C@](N1C(=O)OC)(C2CCCC2)C3=CC=CC=C3
Compound: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2-nitrophenyl)sulfonylpiperazine
SMILES: C1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=CC=CC=C4[N+](=O)[O-]
Compound: 2-[5-[(4-methylphenyl)methylthio]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILES: CC1=CC=C(C=C1)CSC2=NN=C(N2CC3=CC=CS3)C4=CC=CC=N4
Compound: 2-cyano-3-(3,4-dihydroxyphenyl)-N-phenyl-2-propenamide
SMILES: C1=CC=C(C=C1)NC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
Compound: 7-but-2-enyl-3-methyl-8-(phenylmethylthio)purine-2,6-dione
SMILES: CC=CCN1C2=C(N=C1SCC3=CC=CC=C3)N(C(=O)NC2=O)C
Compound: N-cyclohexyl-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[1,2-c]pyrazole-3-carboxamide
SMILES: CC1=CC2=C(C=C1)C3=C(C2)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NC5CCCCC5
Compound: (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES: CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
Compound: 5-chloro-4-(4-ethylphenoxy)-2-(4-methylphenyl)-3-pyridazinone
SMILES: CCC1=CC=C(C=C1)OC2=C(C=NN(C2=O)C3=CC=C(C=C3)C)Cl
Compound: 4-ethyl-3-methyl-N-[2-[4-[[[(4-methylcyclohexyl)amino]-oxomethyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide
SMILES: CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C
Compound: sterculic acid
SMILES: CCCCCCCCC1=C(CCCCCCCC(O)=O)C1
Compound: 1-[(4-methylphenyl)methyl]-4-[4-(4-methylphenyl)-1-piperazinyl]pyrazolo[3,4-d]pyrimidine
SMILES: CC1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)N4CCN(CC4)C5=CC=C(C=C5)C
Compound: 2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)-2-propenamide
SMILES: CC(C)C1=CC(=CC(=C1O)C(C)C)C=C(C#N)C(=O)NCCCC2=CC=CC=C2
Compound: N-[4-[2-[5-(6-oxo-1-cyclohexa-2,4-dienylidene)-2H-1,2,4-oxadiazol-3-yl]ethenyl]phenyl]acetamide
SMILES: CC(=O)NC1=CC=C(C=C1)C=CC2=NC(=C3C=CC=CC3=O)ON2
Compound: 5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-furancarboxamide
SMILES: CCCCC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=C(O3)Br
Compound: cyclohexanecarboxylic acid [1-(2-thiazolyl)ethylideneamino] ester
SMILES: CC(=NOC(=O)C1CCCCC1)C2=NC=CS2
Compound: 3-thiophenecarboxylic 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=CSC=C4
Compound: 1-benzothiophene-3-carboxylic 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=CSC5=CC=CC=C54
Compound: 4-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILES: C1=CC(=CC(=C1)Cl)C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O
Compound: 2-[(3,4-dihydroxyphenyl)-oxomethyl]-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propenenitrile
SMILES: COC1=C(C(=CC(=C1)C=C(C#N)C(=O)C2=CC(=C(C=C2)O)O)I)O
Compound: 2-[[4-(4-methylanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
SMILES: CC1=CC=C(C=C1)NC2=NC(=NC(=N2)N3CCCC3)NCCO
Compound: 1-[2-[[(3,4-difluoroanilino)-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=CC(=C(C=C2)F)F
Compound: (2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-propanol
SMILES: CCC1=CC=CC=C1OC[C@H](CN[C@H]2CCCC3=CC=CC=C23)O
Compound: 1-[4-(3,5-dimethoxyphenyl)-2-thiazolyl]-4-piperidinecarboxamide
SMILES: COC1=CC(=CC(=C1)C2=CSC(=N2)N3CCC(CC3)C(=O)N)OC
Compound: 1-ethoxy-N-[3-(4-morpholinyl)-5-oxadiazol-3-iumyl]methanimidate
SMILES: CCOC(=NC1=C[N+](=NO1)N2CCOCC2)[O-]
Compound: 2-[2-[[[4-(2-chlorophenyl)-2-thiazolyl]amino]-oxomethyl]-1-indolyl]acetic acid
SMILES: C1=CC=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=CS3)C4=CC=CC=C4Cl
Compound: 1-tert-butyl-5-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pyrazolo[3,4-d]pyrimidinone
SMILES: CC(C)(C)N1C2=C(C=N1)C(=O)N(C=N2)CC3=CC(=C(C=C3Cl)Cl)F
Compound: 1H-indole-4-carboxylic 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=C5C=CNC5=CC=C4
Compound: 4-(4-bromophenyl)-2-methylsulfonylthiazole
SMILES: CS(=O)(=O)C1=NC(=CS1)C2=CC=C(C=C2)Br
Compound: 2-[[4-(2-chloroanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
SMILES: C1CCN(C1)C2=NC(=NC(=N2)NCCO)NC3=CC=CC=C3Cl
Compound: (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILES: CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C
Compound: 2-[8-(2-naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid methyl ester
SMILES: COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC4=CC=CC=C4C=C3)C5=CC=CC=C5
Compound: 5-chloro-2-(3,5-dimethylphenyl)-4-(4-methoxyphenoxy)-3-pyridazinone
SMILES: CC1=CC(=CC(=C1)N2C(=O)C(=C(C=N2)Cl)OC3=CC=C(C=C3)OC)C
Compound: 3-chloro-N-[3-cyano-4-[(4-methoxyphenyl)thio]phenyl]benzamide
SMILES: COC1=CC=C(C=C1)SC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)Cl)C#N
Compound: (4-chlorophenyl)-[4-(7-chloro-4-quinolinyl)-1-piperazinyl]methanone
SMILES: C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C(=O)C4=CC=C(C=C4)Cl
Compound: 2-phenyl-5-(trifluoromethyl)-1,2-benzothiazol-3-one
SMILES: C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=CC(=C3)C(F)(F)F
Compound: N-[2-[4-[[2-[(hydroxyamino)-oxomethyl]-4,6-dimethylphenyl]-(phenylmethyl)sulfamoyl]phenoxy]ethyl]-2-benzofurancarboxamide
SMILES: CC1=CC(=C(C(=C1)C(=O)NO)N(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)OCCNC(=O)C4=CC5=CC=CC=C5O4)C
Compound: 2-(3,4-dichloroanilino)-6-nitro-4-oxo-N-prop-2-enyl-1H-quinazoline-8-carboxamide
SMILES: C=CCNC(=O)C1=C2C(=CC(=C1)[N+](=O)[O-])C(=O)N=C(N2)NC3=CC(=C(C=C3)Cl)Cl
Compound: 4-methoxybenzoic acid [1-(2-thiazolyl)ethylideneamino] ester
SMILES: CC(=NOC(=O)C1=CC=C(C=C1)OC)C2=NC=CS2
Compound: 4-[(1-methyl-5-tetrazolyl)thio]-5-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)C(F)(F)F
Compound: 3-chloro-N-[3-(1-imidazolyl)propyl]-6-nitro-1-benzothiophene-2-carboxamide
SMILES: C1=CC2=C(C=C1[N+](=O)[O-])SC(=C2Cl)C(=O)NCCCN3C=CN=C3
Compound: 4-chloro-N-(1,3,4-thiadiazol-2-yl)-5-dithiazolimine
SMILES: C1=NN=C(S1)N=C2C(=NSS2)Cl
Compound: benzoic acid 2-[(2S)-7-oxo-2,3-dihydrofuro[3,2-g][1]benzopyran-2-yl]propan-2-yl ester
SMILES: CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC(=O)C4=CC=CC=C4
Compound: 3-[(2R)-2-piperidinyl]pyridine
SMILES: C1CCN[C@H](C1)C2=CN=CC=C2
Compound: N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-pyridinecarboxamide
SMILES: C1C[C@@H](C2=C(C1)N(N=C2)C3=C(C=C(C=C3)F)F)NC(=O)C4=CC=CC=N4
Compound: 4-[(2,5-dihydroxyphenyl)methylamino]benzoic acid methyl ester
SMILES: COC(=O)C1=CC=C(C=C1)NCC2=C(C=CC(=C2)O)O
Compound: 1-(1-pyrrolidinyl)-2-(8-quinolinylthio)ethanone
SMILES: C1CCN(C1)C(=O)CSC2=CC=CC3=C2N=CC=C3
Compound: 2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]-6-ethyl-5-methyl-3-pyridinecarbonitrile
SMILES: CCC1=C(C=C(C(=N1)SCC(=O)N2CCC3=CC(=C(C=C3C2)OC)OC)C#N)C
Compound: N'-[2-(3,4-dichlorophenyl)ethyl]-N,N,N'-trimethylethane-1,2-diamine
SMILES: CN(C)CCN(C)CCC1=CC(=C(C=C1)Cl)Cl
Compound: 2-[[4-(5-chloro-2-cyclopentyloxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
SMILES: C1CCC(C1)OC2=C(C=C(C=C2)Cl)NC3=NC(=NC(=N3)N4CCCC4)NCCO
Compound: LSM-2814
SMILES: C1CN(CCN1CCCNC(=O)CN2C3=C(C=CC=N3)N4C=CC=C4C2=O)C5=CC=C(C=C5)Cl
Compound: 4-(3,5-dimethyl-1-pyrazolyl)-N-[2-methoxy-5-(4-morpholinylsulfonyl)phenyl]benzamide
SMILES: CC1=CC(=NN1C2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)S(=O)(=O)N4CCOCC4)OC)C
Compound: (1S,15S,17R,18R,19S,20S)-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: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
Compound: 2-bromo-5,6-dihydrodibenzo[3,1-[7]annulen-11-one
SMILES: C1CC2=CC=CC=C2C(=O)C3=C1C=CC(=C3)Br
Compound: LSM-2818
SMILES: CC1CCN(CC1)C(=O)CN2C3=CC=CC=C3C4=C2C(=O)N5CCCSC5=N4
Compound: N-[4-(1H-benzimidazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide
SMILES: CCOC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4N3)[N+](=O)[O-]
Compound: 2-(3-phenyl-1-indazolyl)acetic acid methyl ester
SMILES: COC(=O)CN1C2=CC=CC=C2C(=N1)C3=CC=CC=C3
Compound: 3-chloro-6-(4-methyl-1-piperazinyl)-5H-benzo[b][1,4]benzodiazepine
SMILES: CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl
Compound: kenpaullone
SMILES: BrC1=CC2=C(NC3=C2CC(=O)NC2=CC=CC=C32)C=C1
Compound: 2-[(1R)-1-carboxy-2-(1-naphthalenyl)ethyl]-1,3-dioxo-5-isoindolecarboxylic acid
SMILES: C1=CC=C2C(=C1)C=CC=C2C[C@H](C(=O)O)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O
Compound: LSM-2826
SMILES: CN1C(=O)C(=C(N(C1=S)CC2=CC=CC=C2)N)[NH2+][O-]
Compound: 3,5-bis[(4-methylphenyl)methylidene]-4-piperidinone
SMILES: CC1=CC=C(C=C1)C=C2CNCC(=CC3=CC=C(C=C3)C)C2=O
Compound: 1-(3,4-dihydroxyphenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)thio]ethanone
SMILES: CC1=CC(=NC(=N1)SCC(=O)C2=CC(=C(C=C2)O)O)C
Compound: acetic acid [2-[(2,5-dimethoxyanilino)-oxomethyl]phenyl] ester
SMILES: CC(=O)OC1=CC=CC=C1C(=O)NC2=C(C=CC(=C2)OC)OC
Compound: 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILES: CN1CCC2=CC3=C(C(=C2C1)OC)OCO3
Compound: 1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=O)C3=O
Compound: 3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline
SMILES: COC1=CC(=C(C(=C1)F)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=CC(=C3)N)F
Compound: N-[9-chloro-2-(2-furanyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylacetamide
SMILES: C1=CC=C(C=C1)CC(=O)NC2=NC3=C(C=C(C=C3)Cl)C4=NC(=NN42)C5=CC=CO5
Compound: 4-[[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-1-oxobutyl]amino]benzoic acid
SMILES: CCC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCCC(=O)NC3=CC=C(C=C3)C(=O)O
Compound: 1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione
SMILES: CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)CC(=O)C
Compound: LY-2183240
SMILES: CN(C)C(=O)N1N=NN=C1CC1=CC=C(C=C1)C1=CC=CC=C1
Compound: N-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine
SMILES: COC1=CC2=C(C=C1)NC=C2CCNCC3=CC=C(C=C3)Br
Compound: [2-methyl-1-(3-phenylprop-2-enyl)-3-imidazo[1,2-a]pyridin-4-iumyl]-diphenyl-sulfanylidenephosphorane
SMILES: CC1=C([N+]2=CC=CC=C2N1CC=CC3=CC=CC=C3)P(=S)(C4=CC=CC=C4)C5=CC=CC=C5
Compound: 2-(4-morpholinyl)-N-[(5-nitro-2-furanyl)methylideneamino]acetamide
SMILES: C1COCCN1CC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]
Compound: 2-bromo-N-[3-(1-oxopropylamino)phenyl]benzamide
SMILES: CCC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2Br
Compound: etamivan
SMILES: CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC
Compound: N-(4-chloro-3-methylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILES: CC1=C(C=CC(=C1)NS(=O)(=O)C2=CC3=C(C=C2)NC(=O)CC3)Cl
Compound: LSM-2853
SMILES: CC=C1CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O
Compound: 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-isocyano-2-propenenitrile
SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C(C#N)[N+]#[C-]
Compound: 2-(2-fluorophenyl)-1,2-benzothiazol-3-one
SMILES: C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=CC=C3F
Compound: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide
SMILES: CC(C)N1CCC2=C(C1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)C(F)F
Compound: 5-[(3-fluoroanilino)methyl]-8-quinolinol
SMILES: C1=CC(=CC(=C1)F)NCC2=C3C=CC=NC3=C(C=C2)O
Compound: 1-[2-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILES: CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CN3C(=O)CCC3=O
Compound: 6-(3,5-difluoroanilino)-9-(2,2-difluoroethyl)-2-purinecarbonitrile
SMILES: C1=C(C=C(C=C1F)F)NC2=NC(=NC3=C2N=CN3CC(F)F)C#N
Compound: [4-methoxy-2-[2-[5-methoxy-2-(oxidoazaniumyl)phenyl]ethyl]phenyl]-oxidoazanium
SMILES: COC1=CC(=C(C=C1)[NH2+][O-])CCC2=C(C=CC(=C2)OC)[NH2+][O-]
Compound: (8R)-7-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,13,14-triol
SMILES: CN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)O)C(=C(C=C4)O)O
Compound: 2-(ethylthio)-6-phenyl-1H-pyrimidin-4-one
SMILES: CCSC1=NC(=O)C=C(N1)C2=CC=CC=C2
Compound: N-(4-fluorophenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILES: C1=CC=C2C(=C1)C(=O)N(S2)CC(=O)NC3=CC=C(C=C3)F
Compound: 3-(2-chlorophenyl)-6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILES: C1CC1COC2=C(C=CC(=C2)C3=NN4C(=NN=C4SC3)C5=CC=CC=C5Cl)OC(F)F
Compound: 4-[(1-methyl-5-tetrazolyl)thio]-5-phenylthieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC=C4
Compound: N-[1-(2,6-difluorophenyl)sulfonyl-4-piperidinyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
SMILES: C1CN(CCC1NS(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(C=CC=C4F)F
Compound: 3-methyl-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILES: CC1=C(C=CC(=C1)C(=O)NC2=NC=NN2)[N+](=O)[O-]
Compound: 4-chloro-3-nitro-1H-quinolin-2-one
SMILES: C1=CC=C2C(=C1)C(=C(C(=O)N2)[N+](=O)[O-])Cl
Compound: 5-(2-aminoethyl)-4-methyl-2-thiazolamine
SMILES: CC1=C(SC(=N1)N)CCN
Compound: N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide
SMILES: CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=C(C=CS4)C)C5=CC=CC=C5C(F)(F)F
Compound: 5-(2-fluorophenoxy)-8-quinolinol
SMILES: C1=CC=C(C(=C1)OC2=C3C=CC=NC3=C(C=C2)O)F
Compound: N-[3-chloro-4-[[(2-chlorophenyl)-oxomethyl]amino]phenyl]-2-pyridinecarboxamide
SMILES: C1=CC=C(C(=C1)C(=O)NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=N3)Cl)Cl
Compound: 5-[(2-bromoanilino)methyl]-8-quinolinol
SMILES: C1=CC=C(C(=C1)NCC2=C3C=CC=NC3=C(C=C2)O)Br
Compound: 6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(2-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILES: C1CC1COC2=C(C=CC(=C2)C3=NN4C(=NN=C4SC3)C5=CC=CC=C5F)OC(F)F
Compound: Steryl sulfate
SMILES: OS(=O)(=O)OC1CCC2C(CCC3C4CCCC4CCC23)C1
Compound: LSM-2884
SMILES: COC1=CC(=C(C=C1)N2CCN(CC2)CCCNC(=O)CN3C4=C(C=CC=N4)N5C=CC=C5C3=O)OC
Compound: 2-chloro-N-[3-cyano-4-[(4-methoxyphenyl)thio]phenyl]benzamide
SMILES: COC1=CC=C(C=C1)SC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3Cl)C#N
Compound: 6-[[[1-(2,6-dimethylphenyl)-5-tetrazolyl]thio]methyl]-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine
SMILES: CC1=C(C(=CC=C1)C)N2C(=NN=N2)SCC3=NC(=NC(=N3)N(C)C)N
Compound: LSM-2887
SMILES: CCN(CC)C(=O)CN1C2=CC=CC=C2C3=C1C(=O)N4CCSC4=N3
Compound: N-[[1-(2,6-difluorophenyl)sulfonyl-3-azetidinyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
SMILES: C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NCC3CN(C3)S(=O)(=O)C4=C(C=CC=C4F)F
Compound: 1-(3,4-dihydroxyphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
SMILES: COC1=CC=CC(=C1)C2=NN=C(N2CC=C)SCC(=O)C3=CC(=C(C=C3)O)O
Compound: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
SMILES: CC(=O)NC1=C(C2=C(S1)CN(CC2)C)C3=NC4=CC=CC=C4S3
Compound: [4-[2-(3-chlorophenyl)-5-ethynyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-furanyl)methanone
SMILES: C#CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=COC=C4)C5=CC(=CC=C5)Cl
Compound: 2-chloro-4-fluoro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide
SMILES: C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)O)NC(=O)C2=C(C=C(C=C2)F)Cl
Compound: stevioside
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)C([C@]2([C@@]3([C@]([C@]4([C@]5(C[C@@](CC4)(C(C5)=C)O[C@H]6[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)[C@H]([C@H](O)[C@H](O6)CO)O)CC3)[H])(CCC2)C)[H])C)=O
Compound: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzamide
SMILES: C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)C(F)(F)F
Compound: 7-[4-(2-furanylmethyl)-1-piperazinyl]-2-(3-methoxyphenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidine
SMILES: CC1=C(N2C(=CC(=N2)C3=CC(=CC=C3)OC)N=C1C)N4CCN(CC4)CC5=CC=CO5
Compound: (2S)-3-hydroxy-2-phenylpropanoic 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@H](CO)C3=CC=CC=C3
Compound: 2-naphthalenecarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1=CC=C2C=C(C=CC2=C1)C(=O)OCC#CCSC3=NN=C(O3)C4=CC=CC5=CC=CC=C54
Compound: (2R,3R,4S,5R)-2-[6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: C1C[C@@H]([C@H](C1)O)NC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
Compound: 1-(2-naphthalenyl)-3-[(phenylmethyl)-propan-2-ylamino]-1-propanone
SMILES: CC(C)N(CCC(=O)C1=CC2=CC=CC=C2C=C1)CC3=CC=CC=C3
Compound: 2-[4-[3-[3-hydroxy-4-(2-oxoethyl)-2-propylphenoxy]propoxy]phenoxy]acetic acid
SMILES: CCCC1=C(C=CC(=C1O)CC=O)OCCCOC2=CC=C(C=C2)OCC(=O)O
Compound: 2-(2,4-dichlorophenoxy)-N-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]acetamide
SMILES: CC(C)(C)CC1=NN=C(O1)NC(=O)COC2=C(C=C(C=C2)Cl)Cl
Compound: 5-[(3-formyl-2-hydroxy-4-methoxy-6-methylphenyl)-oxomethoxy]-2-hydroxy-3,6-dimethylbenzoic acid
SMILES: CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)O)C(=O)O)C)O)C=O)OC
Compound: N-[1-[4-[(2,2,2-trifluoro-1-oxoethyl)amino]phenyl]ethylideneamino]cyclopentanecarboxamide
SMILES: CC(=NNC(=O)C1CCCC1)C2=CC=C(C=C2)NC(=O)C(F)(F)F
Compound: [2-(2,6-dimethylanilino)-2-oxoethyl]-trimethylammonium
SMILES: CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)C
Compound: 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetic acid acetyloxymethyl ester
SMILES: CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
Compound: 4-[[4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-1-oxobutyl]amino]-2-hydroxybenzoic acid
SMILES: COC1=C(C=C(C=C1)C=C2C(=O)N(C(=S)S2)CCCC(=O)NC3=CC(=C(C=C3)C(=O)O)O)OC
Compound: 2-[[(4-tert-butylphenyl)-oxomethyl]amino]-4-chloro-5-fluorobenzoic acid
SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2C(=O)O)F)Cl
Compound: 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carbonitrile
SMILES: CC(C)(C)NC[C@@H](COC1=CC=CC2=C1C=C(N2)C#N)O
Compound: 3-imidazo[1,2-a]pyridinyl(diphenyl)methanol
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CN=C4N3C=CC=C4)O
Compound: 1-(3-chlorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
SMILES: C1CN(CCN1S(=O)(=O)C2=CC(=CC=C2)Cl)S(=O)(=O)C3=CC4=C(C=C3)OCCO4
Compound: 2-(3,3-diphenylpropylamino)acetamide
SMILES: C1=CC=C(C=C1)C(CCNCC(=O)N)C2=CC=CC=C2
Compound: 1-(3-chlorophenyl)-3-(3-methyl-5-oxo-4H-imidazol-2-yl)urea
SMILES: CN1CC(=O)N=C1NC(=O)NC2=CC(=CC=C2)Cl
Compound: 4-[4-(3,5-dichlorophenyl)sulfonyl-1-piperazinyl]-2-thiophen-2-ylquinazoline
SMILES: C1CN(CCN1C2=NC(=NC3=CC=CC=C32)C4=CC=CS4)S(=O)(=O)C5=CC(=CC(=C5)Cl)Cl
Compound: 5-(2-furanyl)-7-[4-(3-furanylmethyl)-1-piperazinyl]-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
SMILES: CC1=CC=C(C=C1)C2=NN3C(=C2)N=C(C=C3N4CCN(CC4)CC5=COC=C5)C6=CC=CO6
Compound: 2-[[4-(5-chloro-2-methoxyanilino)-6-(1-piperidinyl)-1,3,5-triazin-2-yl]amino]ethanol
SMILES: COC1=C(C=C(C=C1)Cl)NC2=NC(=NC(=N2)N3CCCCC3)NCCO
Compound: N-(4-chloro-2-fluorophenyl)-6,7-dimethoxy-4-quinazolinamine
SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OC
Compound: 1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea
SMILES: CC1=NC2=C(O1)C=C(C=C2)NC(=O)NC3=C4C(=NC=C3)C=CC=N4
Compound: 4-fluorobenzoic acid 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)thio]but-2-ynyl ester
SMILES: C1=CSC(=C1)C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)F
Compound: 3-phenyl-1H-pyrazole-5-carboxylic acid
SMILES: C1=CC=C(C=C1)C2=NNC(=C2)C(=O)O
Compound: N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
SMILES: CCCCCCCCCCCCCC=C[C@H]([C@H](CO)NC(=O)C)O
Compound: 6-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
SMILES: C1=CC=C(C(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CC=CS4)Cl
Compound: [2-methyl-1-(2-phenylethyl)-3-imidazo[1,2-a]pyridin-4-iumyl]-diphenyl-sulfanylidenephosphorane
SMILES: CC1=C([N+]2=CC=CC=C2N1CCC3=CC=CC=C3)P(=S)(C4=CC=CC=C4)C5=CC=CC=C5
Compound: N-(6-aminohexyl)-1-naphthalenesulfonamide
SMILES: C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)NCCCCCCN
Compound: Stizolobate
SMILES: NC(Cc1cc(oc(=O)c1)C(O)=O)C(O)=O
Compound: tyrphostin 1
SMILES: COC1=CC=C(C=C1)C=C(C#N)C#N
Compound: 4-[4-[(4-methoxyphenyl)methyl]-1-piperidinyl]thieno[2,3-d]pyrimidine
SMILES: COC1=CC=C(C=C1)CC2CCN(CC2)C3=C4C=CSC4=NC=N3
Compound: 2-(2-chloro-4-fluorophenoxy)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
SMILES: CC1=C(C=C(C=C1)C2=NN=C(O2)NC(=O)COC3=C(C=C(C=C3)F)Cl)C
Compound: LSM-2938
SMILES: CC=C1C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
Compound: 1-[2-[(diphenylmethylene)amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILES: C1CN(CC(=C1)C(=O)O)CCON=C(C2=CC=CC=C2)C3=CC=CC=C3
Compound: 5-(1,3-benzodioxol-5-yl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC5=C(C=C4)OCO5
Compound: 4-cyanobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester
SMILES: C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)C#N
Compound: 5-(4-methoxyphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)OC
Compound: 5-(4-dibenzothiophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC5=C4SC6=CC=CC=C56
Compound: N3-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILES: C1=CC(=CC=C1NC2=C3C(=NC=NC3=NN2)N)F
Compound: Stizolobinate
SMILES: NC(Cc1ccc(oc1=O)C(O)=O)C(O)=O
Compound: N-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]-1-piperidinecarbothioamide
SMILES: CCOC1=CC=C(C=C1)NC(=S)N2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
Compound: (1S,2R)-2-(octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanol
SMILES: CCCCCCCCN[C@H](C)[C@H](C1=CC=C(C=C1)SC(C)C)O
Compound: N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-N-phenylmethoxyacetamide
SMILES: CC(=O)N([C@H]1[C@@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O)OCC3=CC=CC=C3
Compound: 3-(trifluoromethyl)benzoic 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(=CC=C4)C(F)(F)F
Compound: 5-[(2-fluoroanilino)methyl]-8-quinolinol
SMILES: C1=CC=C(C(=C1)NCC2=C3C=CC=NC3=C(C=C2)O)F
Compound: N-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(2-fluorophenyl)-4-oxo-2-quinazolinyl]thio]acetamide
SMILES: C1CC2=C(C1)C=C(C=C2)NC(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5F
Compound: 6,11-dihydroquinoxalino[2,3-b]quinoxaline
SMILES: C1=CC=C2C(=C1)NC3=NC4=CC=CC=C4N=C3N2
Compound: 3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propenamide
SMILES: CC(C)(C)C1=CC=C(C=C1)C=CC(=O)NC2=CC3=C(C=C2)OCCO3
Compound: N-[3-cyano-4-[(4-methylphenyl)thio]phenyl]-4-fluorobenzamide
SMILES: CC1=CC=C(C=C1)SC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C#N
Compound: 1-(3,4-dihydroxyphenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
SMILES: CC1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC(=O)C3=CC(=C(C=C3)O)O
Compound: Stramonin B
SMILES: C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]22CO2)[C@@]2(C)[C@H]1C=CC2=O
Compound: N-ethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILES: CCNC(=O)CCC1=NC(=NO1)C2=CC=C(C=C2)C(C)C
Compound: 1-(2-chloro-4-pyrimidinyl)-4-piperidinecarboxamide
SMILES: C1CN(CCC1C(=O)N)C2=NC(=NC=C2)Cl
Compound: 4-amino-N-[2,6-bis(methylamino)-4-pyrimidinyl]benzenesulfonamide
SMILES: CNC1=CC(=NC(=N1)NC)NS(=O)(=O)C2=CC=C(C=C2)N
Compound: LSM-2963
SMILES: CCC[C@H]1CC2=C(C[C@H](CC3=C1C(=O)OC3=O)CC)C(=O)OC2=O
Compound: 3-furanyl-[4-[2-(4-methoxyphenyl)-5-methyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone
SMILES: CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=COC=C4)C5=CC=C(C=C5)OC
Compound: 2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine
SMILES: CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3
Compound: 4-methoxy-N-[[4-[oxo-[4-(phenylmethyl)-1-piperazinyl]methyl]phenyl]methyl]benzenesulfonamide
SMILES: COC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)N3CCN(CC3)CC4=CC=CC=C4
Compound: N-benzylquinazolin-4-amine
SMILES: C1=CC=C(C=C1)CNC2=NC=NC3=CC=CC=C32
Compound: 2-[(3-iodophenyl)methyl]guanidine
SMILES: C1=CC(=CC(=C1)I)CN=C(N)N
Compound: 6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
SMILES: COC1=CC2=C(C=C1)NC3=C2CCNC3=O
Compound: 1-oxido-2-(2-pyridinyl)-3-indol-1-iumone
SMILES: C1=CC=C2C(=C1)C(=O)C(=[N+]2[O-])C3=CC=CC=N3
Compound: [1-[3-(4-chlorophenoxy)propyl]-4-piperidinyl]-diphenylmethanol
SMILES: C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CCCOC4=CC=C(C=C4)Cl
Compound: 4-[(1R)-1-aminoethyl]-N-pyridin-4-yl-1-cyclohexanecarboxamide
SMILES: C[C@H](C1CCC(CC1)C(=O)NC2=CC=NC=C2)N
Compound: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine
SMILES: COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCO4
Compound: 4-[(1-methyl-5-tetrazolyl)thio]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)[N+](=O)[O-]
Compound: 1-[4-[4-(2-furanylmethylamino)phenyl]-1-piperazinyl]ethanone
SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)NCC3=CC=CO3
Compound: ML228
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)CNC3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5
Compound: 2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILES: C1=CC=C(C(=C1)C2=NOC(=N2)C3=CC=CC=C3F)C(=O)N
Compound: (4-methyl-1-piperazinyl)-(6-methyl-2-thieno[2,3-b]quinolinyl)methanone
SMILES: CC1=CC2=CC3=C(N=C2C=C1)SC(=C3)C(=O)N4CCN(CC4)C
Compound: streptamine 4-phosphate
SMILES: N[C@@H]1[C@@H](O)[C@H](N)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O
Compound: 1-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILES: C1=CC(=CC=C1CN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O)C4=CN=C(C=C4)F
Compound: 4-[1-methyl-6-oxo-3-(phenylmethyl)-2-sulfanylidene-7H-purin-8-yl]butanoic acid
SMILES: CN1C(=O)C2=C(N=C(N2)CCCC(=O)O)N(C1=S)CC3=CC=CC=C3
Compound: 4-[5-amino-3-methyl-4-[oxo-[3-(trifluoromethyl)phenyl]methyl]-2-thiophenyl]butanoic acid
SMILES: CC1=C(SC(=C1C(=O)C2=CC(=CC=C2)C(F)(F)F)N)CCCC(=O)O
Compound: N-(2-aminoethyl)-4-chlorobenzamide
SMILES: C1=CC(=CC=C1C(=O)NCCN)Cl
Compound: LSM-2986
SMILES: CC1(C2=C(C[C@@H]3N1C(=O)N(C3=O)CC4=CC=CC=C4OC)C5=CC=CC=C5N2)C
Compound: 4-methyl-N-(2-phenylphenyl)-3-(phenylsulfamoyl)benzamide
SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2C3=CC=CC=C3)S(=O)(=O)NC4=CC=CC=C4
Compound: 6-(1,3-benzodioxol-5-yl)-N-(2-furanylmethyl)-N-methyl-4-quinazolinamine
SMILES: CN(CC1=CC=CO1)C2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5
Compound: N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-(phenylthio)acetamide
SMILES: COC1=NN(C(=N1)C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)NC(=O)CSC5=CC=CC=C5
Compound: N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-N-hydroxyacetamide
SMILES: CC(=O)N([C@H]1[C@@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O)O
Compound: 5-chloro-2-(4-ethylphenyl)-4-(4-methoxyphenoxy)-3-pyridazinone
SMILES: CCC1=CC=C(C=C1)N2C(=O)C(=C(C=N2)Cl)OC3=CC=C(C=C3)OC
Compound: streptamine 5-phosphate
SMILES: N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O
Compound: N-(4-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-carboxamide
SMILES: C1COC2=C(O1)C=CC(=C2)C(=O)NC3=NC4=C(S3)C=CC=C4Br
Compound: 3-[(2-fluorophenyl)methyl]-5-methyl-4-thieno[3,4]pyrrolo[1,3-d]pyrimidinone
SMILES: CN1C2=C(C3=C1C(=O)N(C=N3)CC4=CC=CC=C4F)SC=C2
Compound: 6-fluoro-2-(2-methylphenyl)-1,2-benzothiazol-3-one
SMILES: CC1=CC=CC=C1N2C(=O)C3=C(S2)C=C(C=C3)F
Compound: 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]-N-(2-methoxyethyl)acetamide
SMILES: COCCNC(=O)COC1=CC=C(C=C1)OCCNC[C@H](COC2=CC=CC=C2)O
Compound: 5-amino-1-(2-cyanoethyl)-3-(1-naphthalenylmethyl)-4-pyrazolecarbonitrile
SMILES: C1=CC=C2C(=C1)C=CC=C2CC3=NN(C(=C3C#N)N)CCC#N
Compound: 4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
SMILES: CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
Compound: 2-[[4-(2-hydroxyethylamino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]phenol
SMILES: C1CCN(C1)C2=NC(=NC(=N2)NCCO)NC3=CC=CC=C3O
Compound: 1-[(3S,9R,10R)-12-[(2S)-1-(dimethylamino)propan-2-yl]-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
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)CN(C)C)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: (5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILES: CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC=C3)O)Cl
Compound: [1-(3-methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone
SMILES: CC1=CC(=CC=C1)N2C=NC3=C2C=CC(=C3)C(=O)N4CCCCC4
Compound: 1-[3-(1,3-benzodioxol-5-yloxy)propyl]-4-phenylpiperazine
SMILES: C1CN(CCN1CCCOC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4
Compound: 2-[[4-(2-thiophen-2-yl-4-quinazolinyl)-1-piperazinyl]sulfonyl]benzonitrile
SMILES: C1CN(CCN1C2=NC(=NC3=CC=CC=C32)C4=CC=CS4)S(=O)(=O)C5=CC=CC=C5C#N
Compound: 2-methoxy-4-(1-methyl-4-pyridin-1-iumyl)phenol
SMILES: C[N+]1=CC=C(C=C1)C2=CC(=C(C=C2)O)OC
Compound: 5-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]methyl]-8-quinolinol
SMILES: CN1CCN(CC1)C2CCN(CC2)CC3=C4C=CC=NC4=C(C=C3)O
Compound: 1-[2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
SMILES: COC1=CC(=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC)OC
Compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-phenoxybenzamide
SMILES: CCOC1=C(C=C(C=C1)CCNC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)OCC
Compound: 5,7-dihydroxy-2,6-dimethyl-1-benzopyran-4-one
SMILES: CC1=CC(=O)C2=C(C(=C(C=C2O1)O)C)O
Compound: 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-butyl-4-piperidinyl)-1-propanone
SMILES: CCCCN1CCC(CC1)CCC(=O)C2=CC(=C(C=C2OC)N)Cl
Compound: 2-[[(2-chlorophenyl)-oxomethyl]amino]acetic acid [2-(2-chloroanilino)-2-oxoethyl] ester
SMILES: C1=CC=C(C(=C1)C(=O)NCC(=O)OCC(=O)NC2=CC=CC=C2Cl)Cl
Compound: Val-Trp
SMILES: C(=O)([C@@H](N)C(C)C)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2
Compound: 3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILES: C1=CC(=CC(=C1)F)C(=O)NC2=NC=NN2
Compound: 2,2-diphenylpentanoic acid 2-(diethylamino)ethyl ester
SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC
Compound: 2,4,6-trimethyl-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILES: CC1=CC(=C(C(=C1)C)S(=O)(=O)NC2=CC=CC=C2C(F)(F)F)C
Compound: 3-[3-(dimethylamino)propyl]-4-hydroxy-N-(4-pyridin-4-ylphenyl)benzamide
SMILES: CN(C)CCCC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=CC=NC=C3)O
Compound: LSM-3027
SMILES: COC1=CC=C(C=C1)CCCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5
Compound: 2-[4-[[1-(3-ethoxycarbonylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILES: CCOC(=O)C1=CC(=CC=C1)N2C=CC=C2C=C3C(=O)N(C(=O)N3)CC(=O)O
Compound: N-(1,3-benzodioxol-5-ylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-quinazolinamine
SMILES: C1COC2=C(O1)C=CC(=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CC6=C(C=C5)OCO6
Compound: 1-pyridin-4-yl-3-(2,4,6-trichlorophenyl)urea
SMILES: C1=CN=CC=C1NC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl
Compound: [4-[hydroxy(diphenyl)methyl]-1-triazolyl]-[4-(phenylmethyl)-1-piperidinyl]methanone
SMILES: C1CN(CCC1CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)O
Compound: (2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine
SMILES: C[C@H]1CN(CCN1S(=O)(=O)C2=C(C=CC=C2F)F)S(=O)(=O)C3=CC4=C(C=C3)OCCO4
Compound: 2,4-dimethyl-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-1,6-naphthyridin-5-one
SMILES: CC1=CC(=NC2=C1C(=O)N(C=C2)CC(=O)N3CCN(CC3)C4=CC=CC=C4)C
Compound: 3-chloro-2-thiophenecarboxylic 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=C(C=CS4)Cl
Compound: 1-(2,4-difluorophenyl)-3-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]-2-fluorophenyl]urea
SMILES: COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC(=C(C=C3)NC(=O)NC4=C(C=C(C=C4)F)F)F
Compound: eicosa-5,8,11,14,17-pentaenoic acid
SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O
Compound: 3-(4-bromophenyl)-N,N-dimethyl-3-(3-pyridinyl)-2-propen-1-amine
SMILES: CN(C)CC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2
Compound: 1-[4-[4-[(5-bromo-2-furanyl)methylamino]phenyl]-1-piperazinyl]ethanone
SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)NCC3=CC=C(O3)Br
Compound: (2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CCCCN)N
Compound: 4-(2-benzamidoethylamino)-1-piperidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC=CC=C2
Compound: (1S,4S)-2-(2,6-difluorophenyl)sulfonyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
SMILES: C1COC2=C(O1)C=CC(=C2)S(=O)(=O)N3C[C@@H]4C[C@H]3CN4S(=O)(=O)C5=C(C=CC=C5F)F
Compound: 5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
SMILES: CC1=C(C2=C(N1)C=CC(=C2)Cl)C3=CCNCC3
Compound: streptobiosamine
SMILES: [H]C(=O)[C@@](O)([C@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC)C=O
Compound: (2R)-1-[(4,8-dimethoxy-7-furo[2,3-b]quinolinyl)oxy]-3-methylbutane-2,3-diol
SMILES: CC(C)([C@@H](COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O)O
Compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILES: C1CC(=O)NC2=C1C=C(C=C2)S(=O)(=O)NC3=CC4=C(C=C3)OCCO4
Compound: 4-fluorobenzoic acid 4-[[5-(5-quinolinyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1=CC(=C2C=CC=NC2=C1)C3=NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)F
Compound: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]pyrimidine
SMILES: C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4
Compound: 4-(4-octadecylphenyl)-4-oxo-2-butenoic acid
SMILES: CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)C(=O)C=CC(=O)O
Compound: 7-amino-N-cyclohexyl-1-methyl-2-thiazolo[3,2-a]benzimidazolecarboxamide
SMILES: CC1=C(SC2=NC3=C(N12)C=C(C=C3)N)C(=O)NC4CCCCC4
Compound: 2-[(4-methoxyphenyl)methylthio]-6-methyl-1H-pyrimidin-4-one
SMILES: CC1=CC(=O)N=C(N1)SCC2=CC=C(C=C2)OC
Compound: N-[4-(4-hydroxy-1-piperidinyl)but-2-ynyl]-N-methylacetamide
SMILES: CC(=O)N(C)CC#CCN1CCC(CC1)O
Compound: 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetic acid
SMILES: C1=CC=C(C=C1)OC[C@@H](CNCCOC2=CC=C(C=C2)OCC(=O)O)O