MonarchInit/C3PO huggingface dataset:
Compound: 2-[(dimethylamino)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol
SMILES: CC1=CC(=C(C(=C1)C2(CCCCC2)C)O)CN(C)C
Compound: 2-(4-methyl-1-piperazinyl)-6-phenyl-4-pyrimidinecarbonitrile
SMILES: CN1CCN(CC1)C2=NC(=CC(=N2)C3=CC=CC=C3)C#N
Compound: 2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole
SMILES: COC1=CC(=C(C=C1C2=NC3=CC=CC=C3S2)OC)OC
Compound: 5-methyl-N-(5-methyl-2-phenyl-3-pyrazolyl)-3-isoxazolecarboxamide
SMILES: CC1=CC(=NO1)C(=O)NC2=CC(=NN2C3=CC=CC=C3)C
Compound: 1-[amino-[(4-methyl-2-quinazolinyl)amino]methylidene]-3-cyclohexylurea
SMILES: CC1=NC(=NC2=CC=CC=C12)NC(=NC(=O)NC3CCCCC3)N
Compound: 2-tert-butyl-4-chloro-5-(3-methyl-5-propan-2-ylphenoxy)-3-pyridazinone
SMILES: CC1=CC(=CC(=C1)OC2=C(C(=O)N(N=C2)C(C)(C)C)Cl)C(C)C
Compound: 5-amino-2-(3-nitrophenyl)-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile
SMILES: C1=CC=C(C=C1)N2C(C(C(=C2N)C#N)(C#N)C#N)C3=CC(=CC=C3)[N+](=O)[O-]
Compound: N-[2-[4-[(4-chlorophenyl)-oxomethyl]-1-piperazinyl]phenyl]-2-benzofurancarboxamide
SMILES: C1CN(CCN1C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4O3)C(=O)C5=CC=C(C=C5)Cl
Compound: 2-[4-chloro-5-(cyclohexylsulfamoyl)-2-methylphenoxy]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILES: CC1=CC(=C(C=C1OCC(=O)NC2=NN=CS2)S(=O)(=O)NC3CCCCC3)Cl
Compound: N-[[1-(2-methylpropyl)-2-oxo-3-indolylidene]amino]-3-(1-piperidinylsulfonyl)benzamide
SMILES: CC(C)CN1C2=CC=CC=C2C(=NNC(=O)C3=CC(=CC=C3)S(=O)(=O)N4CCCCC4)C1=O
Compound: 1-[3-acetyl-5-[(4-bromophenyl)-oxomethyl]-1,3,7-triazabicyclo[3.3.1]nonan-7-yl]ethanone
SMILES: CC(=O)N1CC2(CN(C1)CN(C2)C(=O)C)C(=O)C3=CC=C(C=C3)Br
Compound: N-[3-[2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILES: CCS(=O)(=O)NC1=CC=CC(=C1)C2=NN(C(C2)C3=CC=CS3)S(=O)(=O)C4=CC=C(C=C4)F
Compound: LSM-22729
SMILES: CCOC(=O)C1C(=NC(=CC2=CC=C(O2)CNC(=O)C(=O)OCC)C1=O)C
Compound: 7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one
SMILES: CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O
Compound: 1-[[(1,3-dimethyl-4-pyrazolyl)-oxomethyl]amino]-3-(4-methylphenyl)thiourea
SMILES: CC1=CC=C(C=C1)NC(=S)NNC(=O)C2=CN(N=C2C)C
Compound: 5-fluoro-1H-indole-2-carboxylic acid
SMILES: C1=CC2=C(C=C1F)C=C(N2)C(=O)O
Compound: 6-[(1,3-benzoxazol-2-ylthio)methyl]-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILES: C1=CC=C(C=C1)N2C3=NC(=NC(=O)C3=CN2)CSC4=NC5=CC=CC=C5O4
Compound: (6-methoxy-2-naphthalenyl)-[1-[(2-methyl-5-thiazolyl)methyl]-3-piperidinyl]methanone
SMILES: CC1=NC=C(S1)CN2CCCC(C2)C(=O)C3=CC4=C(C=C3)C=C(C=C4)OC
Compound: 2-(2-methyl-1H-indol-3-yl)ethanol
SMILES: CC1=C(C2=CC=CC=C2N1)CCO
Compound: (2S)-4-methyl-2-[[oxo-[5-[oxo-[(phenylmethyl)amino]methyl]-1H-imidazol-4-yl]methyl]amino]pentanoic acid (phenylmethyl) ester
SMILES: CC(C)C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)NCC3=CC=CC=C3
Compound: 1-[3-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]-2-pyrrolidinone
SMILES: CC1=CC2=C(C=C1)NC3=C2N=CN=C3NCCCN4CCCC4=O
Compound: LSM-22738
SMILES: COC1=CC=C(C=C1)C2C3=C(C4=CC=CC=C4C=C3)OC5=C2C(=N)N(C=N5)CCCO
Compound: 5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-4-pyrazolecarboxylic acid [2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl] ester
SMILES: CC1=CC(=NO1)NC(=O)COC(=O)C2=C(N(N=C2C)CC3=CC=CC=C3Cl)Cl
Compound: 2-hydroxy-4-[(2-hydroxy-4-methoxy-6-methylphenyl)-oxomethoxy]-6-methylbenzoic acid
SMILES: CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC
Compound: 2-(1-iminoethyl)-4-[[3-(4-methylphenyl)-4-oxo-2-quinazolinyl]thio]-3-oxobutanenitrile
SMILES: CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)C(C#N)C(=N)C
Compound: N-(4-methyl-1-piperazinyl)-1-[5-(4-nitrophenyl)-2-furanyl]methanimine
SMILES: CN1CCN(CC1)N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]
Compound: 6-chloro-5,7-dimethyl-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILES: CC1=C(C(=NC2=NC(=NN12)NCC3=CC=CS3)C)Cl
Compound: 2-phenyl-5-(1-piperidinyl)-4-triazolecarbonitrile
SMILES: C1CCN(CC1)C2=NN(N=C2C#N)C3=CC=CC=C3
Compound: 8-methoxy-4-oxo-1H-quinoline-2-carboxylic acid methyl ester
SMILES: COC1=CC=CC2=C1NC(=CC2=O)C(=O)OC
Compound: 3-[(4-chlorophenyl)methylthio]-6-(2-furanyl)pyridazine
SMILES: C1=COC(=C1)C2=NN=C(C=C2)SCC3=CC=C(C=C3)Cl
Compound: 1,3-dimethyl-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILES: CN1C(=O)C(=CC2=CC=CC=C2OCCOC3=CC=C(C=C3)[N+](=O)[O-])C(=O)N(C1=O)C
Compound: 4-(1H-benzimidazol-2-ylthio)butanoic acid [2-oxo-2-(4-phenoxyanilino)ethyl] ester
SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)COC(=O)CCCSC3=NC4=CC=CC=C4N3
Compound: 4-(1H-benzimidazol-2-ylthio)-1-[4-(4-nitrophenyl)-1-piperazinyl]-1-butanone
SMILES: C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)CCCSC3=NC4=CC=CC=C4N3
Compound: 6-(4-methyl-1-piperazinyl)-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
SMILES: CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC(=C(C(=C4)OC)OC)OC
Compound: 3-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILES: C1=CC(=CC(=C1)S(=O)(=O)NCC2=CC=NC=C2)[N+](=O)[O-]
Compound: 1-(4-amino-2-methyl-3-quinolinyl)ethanone
SMILES: CC1=NC2=CC=CC=C2C(=C1C(=O)C)N
Compound: 5-cyclopropyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILES: C1CCC2=C(C1)N=C(S2)NC(=O)C3=CC4=NC(CC(N4N3)C(F)(F)F)C5CC5
Compound: 1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-pyrazolo[3,4-d]pyrimidinone
SMILES: CC(C)(C)N1C2=C(C=N1)C(=O)N(C=N2)CC(=O)C3=CC=C(C=C3)Cl
Compound: 4-butyl-3-(4-chloro-1,5-dimethyl-3-pyrazolyl)-1H-1,2,4-triazole-5-thione
SMILES: CCCCN1C(=NNC1=S)C2=NN(C(=C2Cl)C)C
Compound: cis-2-hydroxypenta-2,4-dienoic acid
SMILES: OC(=O)C(\O)=C/C=C
Compound: 2-(1,3-benzoxazol-2-ylthio)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide
SMILES: C1=CC=C2C(=C1)N=C(O2)SCC(=O)NC3=NC4=C(S3)C=C(C=C4)Br
Compound: 4-methyl-7-[[4-[[4-(4-nitrophenyl)-1-piperazinyl]-oxomethyl]phenyl]methoxy]-1-benzopyran-2-one
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)OCC3=CC=C(C=C3)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]
Compound: 5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILES: COC1=CC=C(C=C1)C2=NC(=S)NN2
Compound: 1-[4-[[4-[[(2-methoxyanilino)-sulfanylidenemethyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-methoxyphenyl)thiourea
SMILES: COC1=CC=CC=C1NC(=S)NC2CCC(CC2)CC3CCC(CC3)NC(=S)NC4=CC=CC=C4OC
Compound: 2-cyano-N-[5-[(4-methylphenyl)methyl]-2-thiazolyl]-3-[5-(4-nitrophenyl)-2-furanyl]-2-propenamide
SMILES: CC1=CC=C(C=C1)CC2=CN=C(S2)NC(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])C#N
Compound: N-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-3-thiazolidinyl]benzenesulfonamide
SMILES: C1=CC=C(C=C1)S(=O)(=O)NN2C(=O)C(=CC3=CC=CS3)SC2=S
Compound: N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-[(2,5-dimethylphenyl)thio]acetamide
SMILES: CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)OC)NC(=O)CSC2=C(C=CC(=C2)C)C
Compound: N,N'-bis(3-phenylpropyl)butanediamide
SMILES: C1=CC=C(C=C1)CCCNC(=O)CCC(=O)NCCCC2=CC=CC=C2
Compound: 2-hydroxy-N-[(3-hydroxyphenyl)methylideneamino]benzamide
SMILES: C1=CC=C(C(=C1)C(=O)NN=CC2=CC(=CC=C2)O)O
Compound: N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide
SMILES: CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35
Compound: 2-[(4-ethoxyphenyl)sulfonylamino]-N-[2-(4-morpholinyl)phenyl]benzamide
SMILES: CCOC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NC3=CC=CC=C3N4CCOCC4
Compound: 2-(4-methoxyphenyl)imino-4-(4-nitrophenyl)-4-oxobutanoic acid methyl ester
SMILES: COC1=CC=C(C=C1)N=C(CC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC
Compound: 1-[4-(2-fluorophenyl)-1-piperazinyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)-1-butanone
SMILES: CC1CC(NC(=S)N1CCCC(=O)N2CCN(CC2)C3=CC=CC=C3F)(C)C
Compound: 1-(4-chlorophenyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]thio]ethanone
SMILES: CC1=CC=CC(=C1)C2=NSC(=N2)SCC(=O)C3=CC=C(C=C3)Cl
Compound: 1-(4-fluorophenyl)-4-hydroxy-3-pyrazolecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=NN(C=C1O)C2=CC=C(C=C2)F
Compound: 1,3-benzothiazole-6-carboxylic acid [2-[1-(1-methoxypropan-2-yl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
SMILES: CC1=CC(=C(N1C(C)COC)C)C(=O)COC(=O)C2=CC3=C(C=C2)N=CS3
Compound: 4-(5,6-dimethyl-1-benzimidazolyl)-5-phenylthieno[2,3-d]pyrimidine
SMILES: CC1=CC2=C(C=C1C)N(C=N2)C3=C4C(=CSC4=NC=N3)C5=CC=CC=C5
Compound: N-(2-bromophenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
SMILES: CC1=C(C(=CC=C1)C)NC(=O)CN(C)CC(=O)NC2=CC=CC=C2Br
Compound: N-(5-chloro-2-pyridinyl)-2-ethyl-3-pyrazolecarboxamide
SMILES: CCN1C(=CC=N1)C(=O)NC2=NC=C(C=C2)Cl
Compound: N-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-thiazolyl]acetamide
SMILES: CC(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)N(CC3)S(=O)(=O)C
Compound: 1-(2-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]-4-piperidinyl]methyl]urea
SMILES: CC1=CC(=C(C=C1)NC(=O)NCC2CCN(CC2)CC3=CC(=CC=C3)Cl)Cl
Compound: N-(6-methoxy-3-pyridinyl)-2-thiophenecarboxamide
SMILES: COC1=NC=C(C=C1)NC(=O)C2=CC=CS2
Compound: [1-(2-benzofuranylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-4-piperidinyl]methanol
SMILES: C1CN(CCC1(CC2=CC(=CC=C2)C(F)(F)F)CO)CC3=CC4=CC=CC=C4O3
Compound: N-(2-hydroxy-5-methylphenyl)-2-furancarboxamide
SMILES: CC1=CC(=C(C=C1)O)NC(=O)C2=CC=CO2
Compound: 1-[1-(3,5-difluoro-6-oxo-1-cyclohexa-2,4-dienylidene)ethylamino]-3-(2,2-dimethylpropyl)thiourea
SMILES: CC(=C1C=C(C=C(C1=O)F)F)NNC(=S)NCC(C)(C)C
Compound: 2-[[2-(2,4-dichlorophenoxy)-1-oxopropyl]hydrazo]-N-(4-methoxyphenyl)-2-oxoacetamide
SMILES: CC(C(=O)NNC(=O)C(=O)NC1=CC=C(C=C1)OC)OC2=C(C=C(C=C2)Cl)Cl
Compound: N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide
SMILES: CC1=C(C=C(C=C1)NC(=O)CC(=O)C2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)NC3=CC(=CC=C3)Cl
Compound: 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-(3,5-dimethylphenyl)acetamide
SMILES: CC1=CC(=CC(=C1)NC(=O)CN2C(=CC(=C(C2=O)C#N)COC)C)C
Compound: 2-[2-(2,3-dimethoxyphenyl)-4-thiazolyl]acetic acid
SMILES: COC1=CC=CC(=C1OC)C2=NC(=CS2)CC(=O)O
Compound: 3-[(6-methyl-4-phenyl-2-quinazolinyl)amino]-1-propanol
SMILES: CC1=CC2=C(C=C1)N=C(N=C2C3=CC=CC=C3)NCCCO
Compound: 2,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-1-cyclopentanone
SMILES: COC1=C(C=CC(=C1)C=C2CCC(=CC3=CC(=C(C=C3)O)OC)C2=O)O
Compound: 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(N=C2N(C1C=CC3=CC=CC=C3)C(=O)C(=CC4=CC=C(C=C4)OC(=O)C)S2)C
Compound: N-[(2S)-3-(1H-indol-3-yl)-1-[(3-methoxy-5-nitro-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-1-oxopropan-2-yl]carbamic acid 2-methylpropyl ester
SMILES: CC(C)COC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NNC=C3C=C(C(=O)C(=C3)OC)[N+](=O)[O-]
Compound: 4-[7-(3-methylphenyl)-5-phenyl-4-pyrrolo[2,3-d]pyrimidinyl]morpholine
SMILES: CC1=CC(=CC=C1)N2C=C(C3=C2N=CN=C3N4CCOCC4)C5=CC=CC=C5
Compound: [1-[(1,2-dimethyl-3-indolyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-4-piperidinyl]methanol
SMILES: CC1=C(C2=CC=CC=C2N1C)CN3CCC(CC3)(CC4=CC(=CC=C4)C(F)(F)F)CO
Compound: 2-(2-methoxyphenyl)-N-[(3-methyl-2-thiophenyl)methylideneamino]-4-quinolinecarboxamide
SMILES: CC1=C(SC=C1)C=NNC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CC=C4OC
Compound: 5,6-diphenyl-3-pyridin-4-yl-1,2,4-triazine
SMILES: C1=CC=C(C=C1)C2=C(N=NC(=N2)C3=CC=NC=C3)C4=CC=CC=C4
Compound: N-[(3-nitroanilino)-sulfanylidenemethyl]benzamide
SMILES: C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC(=CC=C2)[N+](=O)[O-]
Compound: 5-[(5-amino-1-tetrazolyl)iminomethyl]-2-ethoxyphenol
SMILES: CCOC1=C(C=C(C=C1)C=NN2C(=NN=N2)N)O
Compound: 1-[2-(2-methoxyanilino)-2-oxoethyl]-2-benzofuro[3,2-b]pyrrolecarboxylic acid methyl ester
SMILES: COC1=CC=CC=C1NC(=O)CN2C(=CC3=C2C4=CC=CC=C4O3)C(=O)OC
Compound: N-[4-(diethylsulfamoyl)phenyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
SMILES: CCN(CC)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3SC2=O
Compound: 4-(1H-indol-3-yl)butanoic acid [2-(4-amino-1,3-dimethyl-2,6-dioxo-5-pyrimidinyl)-2-oxoethyl] ester
SMILES: CN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)CCCC2=CNC3=CC=CC=C32)N
Compound: 5-[(3-methylphenyl)methylidene]-2-[2-(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanylidene)hydrazinyl]-4-thiazolone
SMILES: CC1=CC=CC(=C1)C=C2C(=O)N=C(S2)NN=C3CC4CCC3(C4(C)C)C
Compound: 4-methyl-N-prop-2-enyl-1-phthalazinamine
SMILES: CC1=NN=C(C2=CC=CC=C12)NCC=C
Compound: 4-[4-[[[1-(2-methylpropyl)-3-pyrrolidinyl]methylamino]-oxomethyl]-3-oxo-1H-isoindol-2-yl]-1-piperidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)N1CCC(CC1)N2CC3=CC=CC(=C3C2=O)C(=O)NCC4CCN(C4)CC(C)C
Compound: 7-(4-methoxyphenyl)-5-methyl-2-(methylthio)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILES: CC1=CC(N2C(=N1)N=C(N2)SC)C3=CC=C(C=C3)OC
Compound: 1-[1-[oxo(1-pyrrolidinyl)methyl]cyclohexyl]-3-(phenylmethyl)urea
SMILES: C1CCC(CC1)(C(=O)N2CCCC2)NC(=O)NCC3=CC=CC=C3
Compound: 2-(5-chloro-2,4-dimethoxyanilino)-1-(4-ethyl-1-piperazinyl)-1-propanone
SMILES: CCN1CCN(CC1)C(=O)C(C)NC2=CC(=C(C=C2OC)OC)Cl
Compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
SMILES: COC1=C(C=C(C=C1)CCNC(=O)C(=O)NC2=CC3=C(C=C2)N=C4CCCCCN4C3=O)OC
Compound: N-(3-cyano-2-thiophenyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetamide
SMILES: C1=CC(=CC=C1C2=NN=CO2)OCC(=O)NC3=C(C=CS3)C#N
Compound: 2-[(2-ethoxy-2-oxoethyl)thio]-1-benzimidazolecarboxylic acid ethyl ester
SMILES: CCOC(=O)CSC1=NC2=CC=CC=C2N1C(=O)OCC
Compound: LSM-22807
SMILES: C1COCCOCCOC2=CC=CC=C2OCCOCCOCCOC3=CC=CC=C3OCCOCCO1
Compound: 5-bromo-N-(2-pyridinylmethylideneamino)-2-furancarboxamide
SMILES: C1=CC=NC(=C1)C=NNC(=O)C2=CC=C(O2)Br
Compound: 3-[[1-[1-(2-furanylmethyl)-5-tetrazolyl]propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
SMILES: CCC(C1=NN=NN1CC2=CC=CO2)N(CCC3=CC=CC=C3)CC4=CC5=C(C=C(C=C5)OC)NC4=O
Compound: 1-(1,3-benzoxazol-2-yl)-N-[(4-ethylphenyl)methyl]-3-piperidinecarboxamide
SMILES: CCC1=CC=C(C=C1)CNC(=O)C2CCCN(C2)C3=NC4=CC=CC=C4O3
Compound: 6-(4-methoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILES: COC1=CC=C(C=C1)C2=NN3C(=NN=C3S2)C4=CC=CC=C4
Compound: 1-(2,5-dimethoxyphenyl)sulfonyl-4-(phenylmethyl)piperazine
SMILES: COC1=CC(=C(C=C1)OC)S(=O)(=O)N2CCN(CC2)CC3=CC=CC=C3
Compound: 2-[[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]-oxomethyl]imino-1-(2-methylpropyl)-5-oxo-3-dipyrido[1,2-d:3',4'-f]pyrimidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=NC(=O)C4=C(ON=C4C5=C(C=CC=C5Cl)F)C)CC(C)C
Compound: 6-(chloromethyl)-N2-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILES: COC1=CC(=C(C=C1)OC)NC2=NC(=NC(=N2)N)CCl
Compound: 5-[(4-methylphenyl)methylidene]-3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-2-sulfanylidene-4-thiazolidinone
SMILES: CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)N3CCN(CC3)C
Compound: 3-[(4,8-dimethyl-2-quinolinyl)thio]propanoic acid
SMILES: CC1=CC=CC2=C1N=C(C=C2C)SCCC(=O)O
Compound: 5-bromo-3-pyridinecarboxylic acid [3-(2-naphthalenyloxy)-4-oxo-1-benzopyran-7-yl] ester
SMILES: C1=CC=C2C=C(C=CC2=C1)OC3=COC4=C(C3=O)C=CC(=C4)OC(=O)C5=CC(=CN=C5)Br
Compound: 1-(5-isoquinolinylmethyl)-4-[(3-methoxyphenyl)methyl]-4-piperidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1(CCN(CC1)CC2=CC=CC3=C2C=CN=C3)CC4=CC(=CC=C4)OC
Compound: 2-[3-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-4-oxo-2-thiazolidinylidene]acetic acid ethyl ester
SMILES: CCOC(=O)C=C1N(C(=O)CS1)CC(=O)NC2=CC=CC=C2OC(F)F
Compound: 1-(1-tert-butyl-5-tetrazolyl)-N-[(4-chlorophenyl)methyl]-N-(2-oxolanylmethyl)-1-thiophen-2-ylmethanamine
SMILES: CC(C)(C)N1C(=NN=N1)C(C2=CC=CS2)N(CC3CCCO3)CC4=CC=C(C=C4)Cl
Compound: 2-chlorobenzoic acid [4-[[[oxo(2-pyridinyl)methyl]hydrazinylidene]methyl]phenyl] ester
SMILES: C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)C=NNC(=O)C3=CC=CC=N3)Cl
Compound: 2-(1-naphthalenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
SMILES: C1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)NC(=O)CC4=CC=CC5=CC=CC=C54
Compound: 6-nitro-3-phenyl-1H-benzimidazole-2-thione
SMILES: C1=CC=C(C=C1)N2C3=C(C=C(C=C3)[N+](=O)[O-])NC2=S
Compound: 7-ethyl-7-methyl-2-sulfanylidene-6,9-dihydro-1H-pyrano[2,3]thieno[2,4-b]pyrimidin-4-one
SMILES: CCC1(CC2=C(CO1)C3=C(S2)C(=O)NC(=S)N3)C
Compound: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-(1-pyrrolidinylsulfonyl)-3-quinolinecarboxamide
SMILES: CC(C1=CC2=C(C=C1)OCCO2)NC(=O)C3=CN(C4=C(C3=O)C=C(C=C4)S(=O)(=O)N5CCCC5)C
Compound: 1-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILES: C1COCC2N1C3=CC=CC=C3CC24C(=O)NC(=O)N(C4=O)C5=CC=CC=C5
Compound: 1-butan-2-yl-3-(4-ethoxyphenyl)urea
SMILES: CCC(C)NC(=O)NC1=CC=C(C=C1)OCC
Compound: 2-[[2-(5,6-dimethyl-1-benzimidazolyl)-1-oxoethyl]amino]benzoic acid methyl ester
SMILES: CC1=CC2=C(C=C1C)N(C=N2)CC(=O)NC3=CC=CC=C3C(=O)OC
Compound: 2-(2,5-dimethylphenyl)-3H-benzimidazol-5-amine
SMILES: CC1=CC(=C(C=C1)C)C2=NC3=C(N2)C=C(C=C3)N
Compound: 4-chloro-N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]benzamide
SMILES: C1COC(=CO1)C2=NN=C(O2)NC(=O)C3=CC=C(C=C3)Cl
Compound: 4-hydroxy-1-[1-oxo-2-(phenylmethoxycarbonylamino)propyl]-2-pyrrolidinecarboxylic acid
SMILES: CC(C(=O)N1CC(CC1C(=O)O)O)NC(=O)OCC2=CC=CC=C2
Compound: 2-(3-bromophenyl)-N-[(5-nitro-2-furanyl)methylideneamino]-4-quinolinecarboxamide
SMILES: C1=CC=C2C(=C1)C(=CC(=N2)C3=CC(=CC=C3)Br)C(=O)NN=CC4=CC=C(O4)[N+](=O)[O-]
Compound: 2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-thiazolecarbohydrazide
SMILES: COC1=CC2=C(C=C1)C(=NNC3=NC(=CS3)C(=O)NN)CCC2
Compound: 2-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILES: CC1=C(C=C(C=C1)Cl)N2CCN(CC2)CC(=O)NC3CCCC4=CC=CC=C34
Compound: N-[[(1-oxo-2-thiophen-2-ylethyl)hydrazo]-sulfanylidenemethyl]-3-phenyl-2-propenamide
SMILES: C1=CC=C(C=C1)C=CC(=O)NC(=S)NNC(=O)CC2=CC=CS2
Compound: N-[3-(3,5-dimethyl-1-piperidinyl)propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-piperidinecarboxamide
SMILES: CC1CC(CN(C1)CCCNC(=O)C2CCN(CC2)C3=NC=NC4=C3SC5=CC=CC(=C54)F)C
Compound: 1-(4-chlorophenyl)-5-[(1,2,5-trimethyl-3-pyrrolyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILES: CC1=CC(=C(N1C)C)C=C2C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)Cl
Compound: 6-methoxy-3-[[2-oxolanylmethyl-[1-[1-(phenylmethyl)-5-tetrazolyl]propyl]amino]methyl]-1H-quinolin-2-one
SMILES: CCC(C1=NN=NN1CC2=CC=CC=C2)N(CC3CCCO3)CC4=CC5=C(C=CC(=C5)OC)NC4=O
Compound: 4-chloro-5-(dimethylamino)-2-(4-methylphenyl)-3-pyridazinone
SMILES: CC1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N(C)C)Cl
Compound: 7-[4-[4-(2,5-dimethylphenyl)-1-piperazinyl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILES: CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)CCCN3C(=O)C4=CC5=C(C=C4NC3=S)OCO5
Compound: 2-(2-bromo-4-chlorophenoxy)-N-cyclohexyl-N-methylacetamide
SMILES: CN(C1CCCCC1)C(=O)COC2=C(C=C(C=C2)Cl)Br
Compound: N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)-2-propenamide
SMILES: COC1=CC=CC=C1C=CC(=O)NCC(=O)NN=CC2=CC3=C(C=C2)OCO3
Compound: 3-(2-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(1-pyrrolidinyl)ethyl]urea
SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCN3CCCC3)C(=O)NC4=CC=CC=C4Cl
Compound: 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thio]butanedioic acid
SMILES: C(C(C(=O)O)SC1=NNC(=S)S1)C(=O)O
Compound: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-4-triazolecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(N(N=N1)C2=NON=C2N)COC3=CC=CC=C3
Compound: 4-methoxy-N-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzamide
SMILES: CN1C(=CC=C(C1=O)NC(=O)C2=CC=C(C=C2)OC)C(F)(F)F
Compound: 2-[[4-(3,4-dimethylphenyl)-1-phenyl-2-imidazolyl]thio]-N-(1,1-dioxo-3-thiolanyl)acetamide
SMILES: CC1=C(C=C(C=C1)C2=CN(C(=N2)SCC(=O)NC3CCS(=O)(=O)C3)C4=CC=CC=C4)C
Compound: N-[3-(1,3-benzothiazol-2-ylthio)-4-hydroxyphenyl]-4-chlorobenzenesulfonamide
SMILES: C1=CC=C2C(=C1)N=C(S2)SC3=C(C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)Cl)O
Compound: 3-(1,5-dimethyl-3-pyrazolyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILES: CC1=CC(=NN1C)C2=NNC(=S)N2C3=CC=CC=C3
Compound: 2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-thiazolidinone
SMILES: CC1=CC(=CC(=C1)C(=O)C=C2NC(=O)CS2)C
Compound: 2-(4-ethoxy-3-methoxyphenyl)-4-mercapto-3-(4-methoxyphenyl)-6-oxo-1,2-dihydropyrimidine-5-carbonitrile
SMILES: CCOC1=C(C=C(C=C1)C2NC(=O)C(=C(N2C3=CC=C(C=C3)OC)S)C#N)OC
Compound: 2-(4-methyl-1-piperidinyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-4-thiazolone
SMILES: CC1CCN(CC1)C2=NC(=O)C(=CC3=C(NN=C3)C4=CC=CC=C4)S2
Compound: 5-cyano-6-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxo-1H-pyridine-3-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=CC(=C(NC1=O)N2CCN(CC2)C3=CC=C(C=C3)OC)C#N
Compound: 5-nitro-2-[(phenylmethyl)amino]benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester
SMILES: C1CCC(CC1)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NCC3=CC=CC=C3
Compound: 1-(2-methoxy-5-methylphenyl)-5-(2-oxanylmethylthio)tetrazole
SMILES: CC1=CC(=C(C=C1)OC)N2C(=NN=N2)SCC3CCCCO3
Compound: N-[(2,4-dichlorophenyl)methylideneamino]-N'-phenyl-2-pyridinecarboximidamide
SMILES: C1=CC=C(C=C1)N=C(C2=CC=CC=N2)NN=CC3=C(C=C(C=C3)Cl)Cl
Compound: 4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILES: CC1=CC=C(C=C1)NCC2=NN=C3N2CCCCC3
Compound: 5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one
SMILES: C1=CC(=CC=C1C2=CC(=CC3=C2OC(=O)S3)O)[N+](=O)[O-]
Compound: N-[(cyclohexylamino)-oxomethyl]-2-[ethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]acetamide
SMILES: CCN(CC1=NC(=O)C2=CC=CC=C2N1)CC(=O)NC(=O)NC3CCCCC3
Compound: 2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]benzamide
SMILES: C1=CC=C(C=C1)CCNC(=O)C(=CC2=CC(=CC=C2)NC(=O)C3=CC=CC=C3Cl)C#N
Compound: [7-(difluoromethyl)-5-(4-methoxyphenyl)-3-pyrazolo[1,5-a]pyrimidinyl]-(1-piperidinyl)methanone
SMILES: COC1=CC=C(C=C1)C2=NC3=C(C=NN3C(=C2)C(F)F)C(=O)N4CCCCC4
Compound: 2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetic acid
SMILES: CN(CC(=O)O)S(=O)(=O)C1=C(C=CC(=C1)OC)OC
Compound: 4,5-dimethoxy-2-[[1-oxo-2-[(3,5,8-trimethyl-2-quinolinyl)thio]ethyl]amino]benzoic acid
SMILES: CC1=C2C=C(C(=NC2=C(C=C1)C)SCC(=O)NC3=CC(=C(C=C3C(=O)O)OC)OC)C
Compound: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methoxyacetamide
SMILES: CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)COC
Compound: 5-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]methyl]-2-furancarboxylic acid methyl ester
SMILES: CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC4=CC=C(O4)C(=O)OC
Compound: 6-chloro-3-[2-[4-[2,3-dihydro-1,4-benzodioxin-3-yl(oxo)methyl]-1-piperazinyl]-2-oxoethyl]-7-hydroxy-4-methyl-1-benzopyran-2-one
SMILES: CC1=C(C(=O)OC2=CC(=C(C=C12)Cl)O)CC(=O)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4
Compound: 1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)-3-[3-[4-(phenylmethyl)-1-piperidinyl]propyl]thiourea
SMILES: C1CCC2=NC3=C(C=C(C=C3)NC(=S)NCCCN4CCC(CC4)CC5=CC=CC=C5)C(=O)N2CC1
Compound: 5-methyl-5-pentyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILES: CCCCCC1(NC(=S)N(N1)C2=CC=CC=C2)C
Compound: 7-(diethylamino)-4-hydroxy-1-benzopyran-2-one
SMILES: CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)O
Compound: 2-[(3,4-dimethylphenyl)thio]-3-pyridinecarboxylic acid
SMILES: CC1=C(C=C(C=C1)SC2=C(C=CC=N2)C(=O)O)C
Compound: N-[(2-bromophenyl)methylideneamino]-4-methyl-2-quinolinamine
SMILES: CC1=CC(=NC2=CC=CC=C12)NN=CC3=CC=CC=C3Br
Compound: N-(2-furanylmethyl)-5-(4-morpholinyl)-4-phenyl-2-thiophenecarboxamide
SMILES: C1COCCN1C2=C(C=C(S2)C(=O)NCC3=CC=CO3)C4=CC=CC=C4
Compound: 3-(4-chlorophenyl)sulfonyl-N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]propanamide
SMILES: CCOC1=CC(=C(C=C1N2CCOCC2)OCC)NC(=O)CCS(=O)(=O)C3=CC=C(C=C3)Cl
Compound: N-(1,3-benzodioxol-5-yl)-2-methyl-3-pyrazolecarboxamide
SMILES: CN1C(=CC=N1)C(=O)NC2=CC3=C(C=C2)OCO3
Compound: 1-[5-(diethylsulfamoyl)-2-(4-methyl-1-piperazinyl)phenyl]-3-(2-fluorophenyl)urea
SMILES: CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)N2CCN(CC2)C)NC(=O)NC3=CC=CC=C3F
Compound: N-(3-dibenzofuranyl)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]benzamide
SMILES: CC1=CC(=C(C(=C1)C)NC(=O)COC2=CC=CC=C2C(=O)NC3=CC4=C(C=C3)C5=CC=CC=C5O4)C
Compound: 4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoic acid [1-(carbamoylamino)-1-oxopropan-2-yl] ester
SMILES: CC(C(=O)NC(=O)N)OC(=O)C1=CC(=C(C=C1)OCC2=C(C=C(C=C2)C(=O)C)OC)OC
Compound: 2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione
SMILES: CCC1(NC(=S)N(N1)C2=CC(=C(C=C2)C)C)C3=CC=CC=C3
Compound: 4-[[(2,6-dimethyl-4-quinolinyl)hydrazo]methylidene]-2-ethoxy-1-cyclohexa-2,5-dienone
SMILES: CCOC1=CC(=CNNC2=CC(=NC3=C2C=C(C=C3)C)C)C=CC1=O
Compound: 3-(2-methyl-1H-indol-3-yl)-1-pyridin-4-yl-2-propen-1-one
SMILES: CC1=C(C2=CC=CC=C2N1)C=CC(=O)C3=CC=NC=C3
Compound: 5-(2-methylphenyl)-N-(phenylmethyl)-2-furancarboxamide
SMILES: CC1=CC=CC=C1C2=CC=C(O2)C(=O)NCC3=CC=CC=C3
Compound: 4-(1-piperidinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid ethyl ester
SMILES: CCOC(=O)C1=CC(=C(C=C1)N2CCCCC2)NS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F
Compound: 4-[[3-(diethylamino)propylamino]methylidene]-2-(2,6-dimethylphenyl)isoquinoline-1,3-dione
SMILES: CCN(CC)CCCNC=C1C2=CC=CC=C2C(=O)N(C1=O)C3=C(C=CC=C3C)C
Compound: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methyl-4-oxo-5-thiophen-2-yl-2-thieno[2,3-d]pyrimidinyl)thio]acetamide
SMILES: CN1C(=O)C2=C(N=C1SCC(=O)NCC3=CC4=C(C=C3)OCO4)SC=C2C5=CC=CS5
Compound: N-(3-dibenzofuranyl)-2-methylpropanamide
SMILES: CC(C)C(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3O2
Compound: N-(5-methyl-3-isoxazolyl)-2-(4-propan-2-yloxyphenyl)-4-quinolinecarboxamide
SMILES: CC1=CC(=NO1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)OC(C)C
Compound: 3-(4-fluorophenyl)-N-[[4-[(3-methoxy-2-pyrazinyl)sulfamoyl]anilino]-sulfanylidenemethyl]-2-propenamide
SMILES: COC1=NC=CN=C1NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C=CC3=CC=C(C=C3)F
Compound: 3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
SMILES: COC1=C(C=C(C=C1)C(=O)CN2C(=O)C(=NN3C2=NC4=CC=CC=C43)CCC(=O)O)OC
Compound: [5-(2-furanyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinyl]-[4-(2-pyridinyl)-1-piperazinyl]methanone
SMILES: C1CN(CCN1C2=CC=CC=N2)C(=O)C3=NN4C(=CC(=NC4=C3)C5=CC=CO5)C(F)(F)F
Compound: N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
SMILES: CC1=NC2=C(S1)C=C(C=C2)NC(=O)C3=CC=CC=C3
Compound: 8-(4-hydroxy-3-methoxyphenyl)-6-(4-methylphenyl)-3,4a,7a,8-tetrahydropyrrolo[2,3]thiopyrano[4,5-b]thiazole-2,5,7-trione
SMILES: CC1=CC=C(C=C1)N2C(=O)C3C(C4=C(NC(=O)S4)SC3C2=O)C5=CC(=C(C=C5)O)OC
Compound: N-cyclohexyl-4-(4-nitrophenyl)-1-piperazinecarbothioamide
SMILES: C1CCC(CC1)NC(=S)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]
Compound: 1-(4-ethyl-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea
SMILES: CCC1=CC(=NC=C1)NC(=O)NS(=O)(=O)C2=CC=C(C=C2)C
Compound: 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]-N-(3-methoxyphenyl)-2-phenylacetamide
SMILES: COC1=CC=CC(=C1)NC(=O)C(C2=CC=CC=C2)SC3=NN=C(N3C4=CC=C(C=C4)Cl)C5=CC=NC=C5
Compound: 7-[[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]thio]methyl]-5-thiazolo[3,2-a]pyrimidinone
SMILES: CC1=CC(=C(C=C1)NC2=NN=C(S2)SCC3=CC(=O)N4C=CSC4=N3)C
Compound: 2-(2,3-dioxo-1-indolyl)-N-(2-phenylethyl)acetamide
SMILES: C1=CC=C(C=C1)CCNC(=O)CN2C3=CC=CC=C3C(=O)C2=O
Compound: 6-[4-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-ylidene]-3-[(4-nitrophenyl)methoxy]-1-cyclohexa-2,4-dienone
SMILES: COC1=C(C=C(C=C1)C2=CNNC2=C3C=CC(=CC3=O)OCC4=CC=C(C=C4)[N+](=O)[O-])OC
Compound: N-cycloheptyl-4-(2-oxolanylmethoxy)benzamide
SMILES: C1CCCC(CC1)NC(=O)C2=CC=C(C=C2)OCC3CCCO3
Compound: N-(2-furanylmethyl)-2-[[[2-[(4-methylphenyl)sulfonyl-(phenylmethyl)amino]phenyl]-oxomethyl]amino]benzamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)C3=CC=CC=C3C(=O)NC4=CC=CC=C4C(=O)NCC5=CC=CO5
Compound: 1-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)propyl]thiourea
SMILES: CN(C)CCCNC(=S)NCC(C1=C(C=C(C=C1)Cl)Cl)C2=CNC3=CC=CC=C32
Compound: 2-[4-[(1-ethyl-2,5-dimethyl-3-pyrrolyl)methylidene]-2,5-dioxo-1-imidazolidinyl]-N-(3-methylphenyl)acetamide
SMILES: CCN1C(=CC(=C1C)C=C2C(=O)N(C(=O)N2)CC(=O)NC3=CC=CC(=C3)C)C
Compound: 5-(4-methoxyphenyl)-6-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILES: COC1=CC=C(C=C1)N2C(=O)C3=CNNC3=NC2=S
Compound: 1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-4-pyrazolyl]methyl]-4-methoxypiperidine
SMILES: COC1CCN(CC1)CC2=CN(N=C2C3=CC(=CC=C3)F)C4=CC=C(C=C4)OC
Compound: 4-[[5-[(2,6-dichlorophenyl)sulfonylmethyl]-2-furanyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester
SMILES: CCOC(=O)N1CCN(CC1)C(=O)C2=CC=C(O2)CS(=O)(=O)C3=C(C=CC=C3Cl)Cl
Compound: 2-methoxy-4-[5-methyl-3-(2-oxolanylmethylamino)-2-imidazo[1,2-a]pyridinyl]phenol
SMILES: CC1=CC=CC2=NC(=C(N12)NCC3CCCO3)C4=CC(=C(C=C4)O)OC
Compound: 3-amino-N-(4-methoxyphenyl)-6-(3-pyridinyl)-2-thieno[2,3-b]pyridinecarboxamide
SMILES: COC1=CC=C(C=C1)NC(=O)C2=C(C3=C(S2)N=C(C=C3)C4=CN=CC=C4)N
Compound: 4-(9H-fluoren-9-yl)-N-phenyl-1-piperazinecarboxamide
SMILES: C1CN(CCN1C2C3=CC=CC=C3C4=CC=CC=C24)C(=O)NC5=CC=CC=C5
Compound: 1-[2-[(2-methylphenyl)methylthio]ethyl]-3-phenylthiourea
SMILES: CC1=CC=CC=C1CSCCNC(=S)NC2=CC=CC=C2
Compound: 5-(dimethylsulfamoyl)-N-(diphenylmethyl)-2-(1-pyrrolidinyl)benzamide
SMILES: CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2CCCC2)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4
Compound: 1-butyl-4-hydroxy-N-(3-methyl-2-pyridinyl)-2-oxo-3-quinolinecarboxamide
SMILES: CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=C(C=CC=N3)C)O
Compound: 7-benzoyl-3-chloroindolizine-1,2-dicarboxylic acid dimethyl ester
SMILES: COC(=O)C1=C2C=C(C=CN2C(=C1C(=O)OC)Cl)C(=O)C3=CC=CC=C3
Compound: N-[(3-methoxyphenyl)methyl]-N-methyl-1-[1-[2-(2-methylphenyl)ethyl]-3-piperidinyl]methanamine
SMILES: CC1=CC=CC=C1CCN2CCCC(C2)CN(C)CC3=CC(=CC=C3)OC
Compound: 5-bromo-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2-thiophenesulfonamide
SMILES: CN(CC(=O)N1CCC2=CC=CC=C21)S(=O)(=O)C3=CC=C(S3)Br
Compound: 7-[(3-hydroxy-3,4-dihydro-2H-benzo[h]quinolin-1-yl)methyl]-5-thiazolo[3,2-a]pyrimidinone
SMILES: C1C(CN(C2=C1C=CC3=CC=CC=C32)CC4=CC(=O)N5C=CSC5=N4)O
Compound: 5-[(2-chlorophenoxy)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILES: C1=CC=C(C(=C1)OCC2=NC(=NO2)C3=CC=NC=C3)Cl
Compound: N-[2-[(3-cyano-8-methyl-2-quinolinyl)amino]ethyl]benzenesulfonamide
SMILES: CC1=CC=CC2=C1N=C(C(=C2)C#N)NCCNS(=O)(=O)C3=CC=CC=C3
Compound: 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)-3-pyrrolyl]-2-propenoic acid [2-oxo-2-[[oxo-(prop-2-enylamino)methyl]amino]ethyl] ester
SMILES: CC1=CC(=C(N1CC(C)C)C)C=C(C#N)C(=O)OCC(=O)NC(=O)NCC=C
Compound: 1-(phenylmethyl)-4-quinolinone
SMILES: C1=CC=C(C=C1)CN2C=CC(=O)C3=CC=CC=C32
Compound: 5-acetyl-2-[[[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-oxomethyl]amino]-4-methyl-3-thiophenecarboxylic acid ethyl ester
SMILES: CCOC1=CC=CC=C1C=NNC(=O)NC2=C(C(=C(S2)C(=O)C)C)C(=O)OCC
Compound: 4-chloro-N-(4-chloro-2-methylphenyl)-5-dithiazolimine
SMILES: CC1=C(C=CC(=C1)Cl)N=C2C(=NSS2)Cl
Compound: 3-(4-methylphenyl)sulfonyl-1-(3-oxolanylmethyl)-2-pyrrolo[3,2-b]quinoxalinamine
SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2=C(N(C3=NC4=CC=CC=C4N=C23)CC5CCOC5)N
Compound: N-(2,6-dimethylphenyl)-1-methyl-2,2,4-trioxo-3-thieno[3,2-c]thiazinecarboxamide
SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2C(=O)C3=C(C=CS3)N(S2(=O)=O)C
Compound: 4-methylbenzoic acid [[amino-(4-bromophenyl)methylidene]amino] ester
SMILES: CC1=CC=C(C=C1)C(=O)ON=C(C2=CC=C(C=C2)Br)N
Compound: N-(1,3-benzothiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES: CCS(=O)(=O)N1CC2=CC=CC=C2CC1C(=O)NC3=NC4=CC=CC=C4S3
Compound: N-[anilino(sulfanylidene)methyl]-5-bromo-2-furancarboxamide
SMILES: C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(O2)Br
Compound: 4-[(5-chloro-1,3-benzothiazol-2-yl)thio]-2-(1-iminoethyl)-3-oxobutanenitrile
SMILES: CC(=N)C(C#N)C(=O)CSC1=NC2=C(S1)C=CC(=C2)Cl
Compound: N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO
Compound: 1-[[(2R,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO
Compound: N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CNC)[C@H](C)CO
Compound: N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO
Compound: N-(2-aminophenyl)-4-[[[(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO
Compound: 1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@@H](C)CO
Compound: N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CNC)[C@@H](C)CO
Compound: 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@@H](C)CO
Compound: N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO
Compound: 4-(dimethylamino)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CNC)[C@@H](C)CO
Compound: 1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CNC)[C@@H](C)CO
Compound: N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO
Compound: 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO
Compound: N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO
Compound: 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO
Compound: N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO
Compound: N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO
Compound: N-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO
Compound: 1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO
Compound: 1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CNC)[C@H](C)CO
Compound: N-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO
Compound: N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO
Compound: 4-fluoro-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CNC)[C@H](C)CO
Compound: 1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO
Compound: N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO
Compound: N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO
Compound: 4-(dimethylamino)-N-[(2R,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@H](C)CO
Compound: N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO
Compound: N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO
Compound: N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CNC)[C@@H](C)CO
Compound: N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO
Compound: N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO
Compound: validamine 7-phosphate(1-)
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP([O-])(=O)[O-])O)O)O)[NH3+]
Compound: validoxylamine A 7'-phosphate(1-)
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP([O-])(=O)[O-])O)O)O)[NH2+][C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O
Compound: validoxylamine A(1+)
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)[NH2+][C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O
Compound: 3-deoxypentitol
SMILES: C(C(CO)O)C(CO)O
Compound: ethylene glycol monophosphate
SMILES: OCCOP(O)(=O)O
Compound: 2-(alpha-D-galactosyl)glycerol
SMILES: C(C(CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O
Compound: alpha-L-colitosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine
SMILES: [C@@H]1(O)[C@H](O)[C@H]([C@H](O[C@@H]2[C@H](C(O[C@@H]([C@H]2O)CO)O)NC(C)=O)O[C@@H]1CO)O[C@@H]3O[C@H]([C@H](C[C@@H]3O)O)C
Compound: 3-methylcyclopent-1-en-1-ol
SMILES: OC=1CCC(C1)C
Compound: (beta-D-glucopyranosyloxymethyl)deoxyuridine 5'-monophosphate
SMILES: C1=C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(NC(N1[C@@H]3O[C@H](COP(=O)(O)O)[C@H](C3)O)=O)=O
Compound: 1-iminohexane-2,3,4,5-tetrol
SMILES: OC(C(O)C(O)C=N)C(O)C
Compound: (beta-D-glucopyranosyloxymethyl)deoxyuridine
SMILES: C1=C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(NC(N1[C@@H]3O[C@H](CO)[C@H](C3)O)=O)=O
Compound: pentofuranose
SMILES: OCC1OC(O)C(O)C1O
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine(1-)
SMILES: P(=O)(OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(OC[C@@H](C([O-])=O)[NH3+])[O-]
Compound: dimethylmalonic acid
SMILES: O=C(O)C(C(O)=O)(C)C
Compound: 2,6-octadiene
SMILES: C(CC=CC)C=CC
Compound: 2,3-dichloromuconic acid
SMILES: O=C(O)C=CC(=C(C(O)=O)Cl)Cl
Compound: 1,2-didecanoylglycerol
SMILES: CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC
Compound: 4-iminobutane-1,2,3-triol
SMILES: OC(C(O)C=N)CO
Compound: valienone
SMILES: [C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)CO)O
Compound: valienone 7-phosphate(2-)
SMILES: [C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)COP([O-])(=O)[O-])O
Compound: validone 7-phosphate(2-)
SMILES: [C@H]1([C@H](CC([C@@H]([C@H]1O)O)=O)COP([O-])(=O)[O-])O
Compound: validone
SMILES: [C@H]1([C@H](CC([C@@H]([C@H]1O)O)=O)CO)O
Compound: 2'-hydroxyrifampicin
SMILES: C=12C(=C(C=3O[C@]4(C(C3C1C(/C(/C(=C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)O)C)O)C)C)=O)=C/N(N5CCN(CC5)C)O)=O)=O)C)C)O
Compound: N-[[(2R,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO
Compound: (2R,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CNC)[C@H](C)CO
Compound: 1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO
Compound: 1-[[(2R,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO
Compound: N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO
Compound: N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO
Compound: 3-cyclohexyl-1-[[(2R,3S)-8-[(4-fluorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO
Compound: (2S,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO
Compound: 3-cyclohexyl-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)C(=O)NC5CCCCC5)[C@H](C)CO
Compound: N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO
Compound: N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO
Compound: N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO
Compound: (2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO
Compound: 1-(4-fluorophenyl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO
Compound: N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-4-isoxazolesulfonamide
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO
Compound: 1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO
Compound: 1-(1,3-benzodioxol-5-yl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CNC)[C@@H](C)CO
Compound: N-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO
Compound: 1-[[(2R,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@H](C)CO
Compound: 1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO
Compound: 1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO
Compound: N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO
Compound: N-[[(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO
Compound: N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO
Compound: N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C)[C@H](C)CO
Compound: 1-[[(2R,3R)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO
Compound: 1-cyclohexyl-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CNC)[C@H](C)CO