MonarchInit/C3PO huggingface dataset:
Compound: N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-octadecenamide
SMILES: CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Compound: 1-(3,4-dichlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILES: C1=CC(=C(C=C1NC(=O)NC2=NN=C(S2)C3=CC=NC=C3)Cl)Cl
Compound: N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentyl]-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILES: COC1=CC(=C(C=C1C(=O)CCCCN2CCC3(CC2)C(=O)NC(=O)N3)NS(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)OC
Compound: sulindac
SMILES: CC1=C(CC(O)=O)c2cc(F)ccc2C\1=C/c1ccc(cc1)S(C)=O
Compound: 6-methyl-2-nitro-3-[2-(2,4,6-trichlorophenoxy)ethoxy]pyridine
SMILES: CC1=NC(=C(C=C1)OCCOC2=C(C=C(C=C2Cl)Cl)Cl)[N+](=O)[O-]
Compound: 3-diphenylphosphorylimidazo[1,2-a]pyridine
SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CN=C4N3C=CC=C4
Compound: 7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-amine
SMILES: CNC1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CN3
Compound: 3-oxo-2-phenyl-1,2-benzothiazole-6-carbonitrile
SMILES: C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=C(C=C3)C#N
Compound: 2-[5-[(3,4-dichlorophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILES: C1=CC=NC(=C1)C2=NN=C(N2CC3=CC=CO3)SCC4=CC(=C(C=C4)Cl)Cl
Compound: 6-methyl-1'-[2-(5-methyl-2-phenyl-4-oxazolyl)ethyl]-2-spiro[1H-3,1-benzoxazine-4,4'-piperidine]one
SMILES: CC1=CC2=C(C=C1)NC(=O)OC23CCN(CC3)CCC4=C(OC(=N4)C5=CC=CC=C5)C
Compound: N-(3-oxo-2-phenyl-1,2-benzothiazol-6-yl)acetamide
SMILES: CC(=O)NC1=CC2=C(C=C1)C(=O)N(S2)C3=CC=CC=C3
Compound: 5,6-dimethyl-1-(4-methylphenyl)sulfonyl-2-benzimidazolamine
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C3=C(C=C(C(=C3)C)C)N=C2N
Compound: 6-methoxy-N-(4-methoxyphenyl)-4-quinazolinamine
SMILES: COC1=CC=C(C=C1)NC2=NC=NC3=C2C=C(C=C3)OC
Compound: 4-[(1-methyl-5-tetrazolyl)thio]-5-(3-thiophenyl)thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CSC=C4
Compound: N-(2-hydroxyethyl)octadeca-9,12-dienamide
SMILES: CCCCCC=CCC=CCCCCCCCC(=O)NCCO
Compound: 3-[[2-(3,5-dimethyl-1-pyrazolyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1-propanol
SMILES: CC1=CC(=NN1C2=NC(=C3C4=C(CCCC4)SC3=N2)NCCCO)C
Compound: N-[3-[[2-(4-chlorophenyl)-1-oxoethyl]amino]phenyl]butanamide
SMILES: CCCC(=O)NC1=CC=CC(=C1)NC(=O)CC2=CC=C(C=C2)Cl
Compound: acetic acid [2-[[(6,6-dimethoxy-3-oxo-1-cyclohexa-1,4-dienyl)amino]-oxomethyl]phenyl] ester
SMILES: CC(=O)OC1=CC=CC=C1C(=O)NC2=CC(=O)C=CC2(OC)OC
Compound: N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chlorophenyl)-4-quinazolinamine
SMILES: C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3C=C(C=C4)C5=CC=CC=C5Cl
Compound: N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-2-furancarboxamide
SMILES: CC(C)(C)C1=CC=C(C=C1)N([C@@H](C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CO3
Compound: 1H-imidazole-5-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=CN=CN4
Compound: 6-(3,5-dimethyl-4-isoxazolyl)-N-[(2-ethoxyphenyl)methyl]-4-quinazolinamine
SMILES: CCOC1=CC=CC=C1CNC2=NC=NC3=C2C=C(C=C3)C4=C(ON=C4C)C
Compound: 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropanamide
SMILES: CCNC(=O)CCC1=NC(=NO1)C2=CC=C(C=C2)C(C)(C)C
Compound: 2-ethyl-6-fluoro-7-(1-piperazinyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILES: CCC1=NN2C(=O)C(=C(N=C2S1)N3CCNCC3)F
Compound: N-(cyclopropylmethoxy)-3,4,5-trifluoro-2-(4-iodo-2-methylanilino)benzamide
SMILES: CC1=C(C=CC(=C1)I)NC2=C(C(=C(C=C2C(=O)NOCC3CC3)F)F)F
Compound: 4-[(1-methyl-5-tetrazolyl)thio]-5-(4-phenylphenyl)thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)C5=CC=CC=C5
Compound: 3-(2,5-dihydroxyphenyl)-2-propenoic acid methyl ester
SMILES: COC(=O)C=CC1=C(C=CC(=C1)O)O
Compound: 2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-imidazo[4,5-c]pyridinyl]-N,N-dimethylacetamide
SMILES: CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)N(C=C2)CC(=O)N(C)C
Compound: 2-[[4-(2-thiophen-2-yl-4-quinazolinyl)-1-piperazinyl]sulfonyl]benzoic acid ethyl ester
SMILES: CCOC(=O)C1=CC=CC=C1S(=O)(=O)N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CC=CS5
Compound: 5-[[[anilino(sulfanylidene)methyl]hydrazinylidene]methyl]-1-(2,4-difluorophenyl)-4-pyrazolecarboxylic acid methyl ester
SMILES: COC(=O)C1=C(N(N=C1)C2=C(C=C(C=C2)F)F)C=NNC(=S)NC3=CC=CC=C3
Compound: [4-[2-(4-methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-phenylmethanone
SMILES: COC1=CC=C(C=C1)C2=NN3C(=C2)N=C(C=C3N4CCN(CC4)C(=O)C5=CC=CC=C5)C6=CC=CC=C6
Compound: 3-hydroxy-9-methoxy-6-oxo-7-(1-oxopentyl)-1-pentyl-2-benzo[b][1,4]benzodioxepincarboxylic acid
SMILES: CCCCCC1=C2C(=CC(=C1C(=O)O)O)OC(=O)C3=C(O2)C=C(C=C3C(=O)CCCC)OC
Compound: 2-[5-[(3,4-dichlorophenyl)methylthio]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILES: C1=CC=NC(=C1)C2=NN=C(N2CC3=CC=CS3)SCC4=CC(=C(C=C4)Cl)Cl
Compound: sulfuretin
SMILES: Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Compound: 3-[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-yl]-1,1-diethylurea
SMILES: CCN(CC)C(=O)N[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
Compound: 3-[3-[4-[hydroxy(diphenyl)methyl]-1-piperidinyl]propoxy]benzonitrile
SMILES: C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CCCOC4=CC=CC(=C4)C#N
Compound: N-(3-chlorophenyl)-4-[(1-methyl-2-oxo-4-quinolinyl)oxy]butanamide
SMILES: CN1C2=CC=CC=C2C(=CC1=O)OCCCC(=O)NC3=CC(=CC=C3)Cl
Compound: phenyl-[1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]methanone
SMILES: C1CN(CCC1C(=O)C2=CC=CC=C2)C3=C4C=CSC4=NC=N3
Compound: N-[(3-chlorophenyl)methyl]-6-phenyl-3-(2-pyridinyl)-1,2,4-triazin-5-amine
SMILES: C1=CC=C(C=C1)C2=C(N=C(N=N2)C3=CC=CC=N3)NCC4=CC(=CC=C4)Cl
Compound: 1-(3,4-dihydroxyphenyl)-2-(2-methyl-1-imidazolyl)ethanone
SMILES: CC1=NC=CN1CC(=O)C2=CC(=C(C=C2)O)O
Compound: [4-[hydroxy(diphenyl)methyl]-1-piperidinyl]-[4-[hydroxy(diphenyl)methyl]-1-triazolyl]methanone
SMILES: C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)N4C=C(N=N4)C(C5=CC=CC=C5)(C6=CC=CC=C6)O
Compound: 4-[(1-methyl-5-tetrazolyl)thio]-5-(1H-pyrrol-2-yl)thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CN4
Compound: 7-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-1-benzopyran-4-one
SMILES: COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC4=C(C=C3OC)OCO4
Compound: 2-[2-methoxy-4-(methylthio)phenyl]-3H-imidazo[4,5-c]pyridine
SMILES: COC1=C(C=CC(=C1)SC)C2=NC3=C(N2)C=NC=C3
Compound: Sultopride
SMILES: CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(=O)(=O)CC
Compound: 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-9-anthracenone
SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC(=NC=C4)F)CC5=CC(=NC=C5)F
Compound: 1-(4-methylphenyl)sulfonyl-2-benzimidazolamine
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=C2N
Compound: 2-[[4-(3-methylanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
SMILES: CC1=CC(=CC=C1)NC2=NC(=NC(=N2)N3CCCC3)NCCO
Compound: 3-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-2-indolyl]-2,2-dimethylpropanoic acid
SMILES: CC1=C(N(C2=C1C=C(C=C2)F)CC3=CC=C(C=C3)Cl)CC(C)(C)C(=O)O
Compound: 3-[1-[[1-(4-methylphenyl)cyclopropyl]-oxomethyl]-4-piperidinyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILES: CC1=CC=C(C=C1)C2(CC2)C(=O)N3CCC(CC3)N4C(=O)OC(=N4)C5=CC=CC=C5
Compound: 4-(1,2,3,6-tetrahydropyridin-4-yl)benzene-1,2-diol
SMILES: C1CNCC=C1C2=CC(=C(C=C2)O)O
Compound: 6-fluoro-3-pyridinecarboxylic 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=CN=C(C=C4)F
Compound: 5-[(2-bromo-6-chlorophenyl)methyl]-1-tert-butyl-4-pyrazolo[3,4-d]pyrimidinone
SMILES: CC(C)(C)N1C2=C(C=N1)C(=O)N(C=N2)CC3=C(C=CC=C3Br)Cl
Compound: 4-(5,6-diphenyl-1,2,4-triazin-3-yl)morpholine
SMILES: C1COCCN1C2=NC(=C(N=N2)C3=CC=CC=C3)C4=CC=CC=C4
Compound: N-(6-butyl-1,3-benzothiazol-2-yl)-2-thiophenecarboxamide
SMILES: CCCCC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=CS3
Compound: 1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine
SMILES: C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)C4=C(C=CC=C4F)F)OC1
Compound: N-[1-[(cyclohexylamino)-oxomethyl]cyclohexyl]-N-(thiophen-2-ylmethyl)-2-pyrazinecarboxamide
SMILES: C1CCC(CC1)NC(=O)C2(CCCCC2)N(CC3=CC=CS3)C(=O)C4=NC=CN=C4
Compound: LSM-4015
SMILES: CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4
Compound: 2-cyano-N-[4-[[4-[[2-cyano-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(3,4-dihydroxyphenyl)-2-propenamide
SMILES: C1CC(CCC1CC2CCC(CC2)NC(=O)C(=CC3=CC(=C(C=C3)O)O)C#N)NC(=O)C(=CC4=CC(=C(C=C4)O)O)C#N
Compound: 3-[[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-1-oxobutyl]amino]benzoic acid
SMILES: CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCCC(=O)NC3=CC=CC(=C3)C(=O)O
Compound: LSM-4020
SMILES: CC1=CC=C(C=C1)CN2C(=O)[C@H]3CC4=C(C(N3C2=O)(C)C)NC5=CC=CC=C45
Compound: 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)-4-quinazolinamine
SMILES: CCN(CC1=CC=CS1)C2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5
Compound: N-(3-chlorophenyl)-4-phenyl-1-phthalazinamine
SMILES: C1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC(=CC=C4)Cl
Compound: 1,1-dioxo-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-1,2-benzothiazol-3-one
SMILES: C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4
Compound: N-cyclobutyl-2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]acetamide
SMILES: CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NC3CCC3
Compound: Sumatrol
SMILES: COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5cc(O)c4C(=O)[C@H]3c2cc1OC)C(C)=C
Compound: N-[3-[(2,6-difluorophenyl)sulfonylamino]propyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
SMILES: C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NCCCNS(=O)(=O)C3=C(C=CC=C3F)F
Compound: N-methyl-N-(4-methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]acetamide
SMILES: CC1=CSC(=N1)N(C)C(=O)CSC2=NN=C(C=C2)C3=CC=CC=C3
Compound: 1-(benzenesulfonyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
SMILES: C1CN(CCN1S(=O)(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC4=C(C=C3)OCCO4
Compound: 4-(1H-benzimidazol-2-ylmethylthio)-2-methylbenzofuro[3,2-d]pyrimidine
SMILES: CC1=NC2=C(C(=N1)SCC3=NC4=CC=CC=C4N3)OC5=CC=CC=C52
Compound: 5-bromo-4-chloro-2-[[(4-methoxyphenyl)-oxomethyl]amino]benzoic acid
SMILES: COC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2C(=O)O)Br)Cl
Compound: 2,4-difluorobenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=C(C=C(C=C4)F)F
Compound: 3-[1-[oxo-(1-phenylcyclopentyl)methyl]-4-piperidinyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILES: C1CCC(C1)(C2=CC=CC=C2)C(=O)N3CCC(CC3)N4C(=O)OC(=N4)C5=CC=CC=C5
Compound: 2-furanyl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanone
SMILES: CC1=NC(=C2C3=C(CCCC3)SC2=N1)N4CCN(CC4)C(=O)C5=CC=CO5
Compound: 1-tert-butyl-6-methyl-3-(1-naphthalenylmethyl)-4-pyrazolo[3,4-d]pyrimidinamine
SMILES: CC1=NC2=C(C(=NN2C(C)(C)C)CC3=CC=CC4=CC=CC=C43)C(=N1)N
Compound: 2-[[[5-(2,6-dimethoxyphenyl)-1-[4-[[3-(dimethylamino)propyl-methylamino]-oxomethyl]-2-propan-2-ylphenyl]-3-pyrazolyl]-oxomethyl]amino]-2-adamantanecarboxylic acid
SMILES: CC(C)C1=C(C=CC(=C1)C(=O)N(C)CCCN(C)C)N2C(=CC(=N2)C(=O)NC3(C4CC5CC3CC(C4)C5)C(=O)O)C6=C(C=CC=C6OC)OC
Compound: 2-[[4-(5-chloro-2-propoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
SMILES: CCCOC1=C(C=C(C=C1)Cl)NC2=NC(=NC(=N2)N3CCCC3)NCCO
Compound: 2-bromo-6-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone
SMILES: CN1C2=C(C3=C1C(=O)N(N=C3)CC4=C(C=CC=C4Cl)F)SC(=C2)Br
Compound: (3R)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one
SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
Compound: 4-chloro-3-nitro-1-(phenylmethyl)-2-quinolinone
SMILES: C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)[N+](=O)[O-])Cl
Compound: 2,2-dimethylpropanoic acid [(2S)-2-[(3S,9R,10R)-16-[[anilino(oxo)methyl]amino]-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-12-yl]propyl] ester
SMILES: C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)COC(=O)C(C)(C)C)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: (3S)-3-(4-chlorophenyl)-4-oxo-3-propan-2-yldiazetidine-1,2-dicarboxylic acid dimethyl ester
SMILES: CC(C)[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=C(C=C2)Cl
Compound: 1-[2-[[[4-(dimethylamino)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=CC=C(C=C2)N(C)C
Compound: 2-[[4-[2-[(2-methylpropan-2-yl)oxy]anilino]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
SMILES: CC(C)(C)OC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCCC3)NCCO
Compound: 4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILES: C1=CC=C(C(=C1)C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O)Cl
Compound: 1H-indole-5-carboxamide
SMILES: C1=CC2=C(C=CN2)C=C1C(=O)N
Compound: Supinidine
SMILES: OCC1=CCN2CCC[C@@H]12
Compound: 2-(2,4-dichlorophenoxy)-N'-(2-pyrrolylidenemethyl)acetohydrazide
SMILES: C1=CC(=CNNC(=O)COC2=C(C=C(C=C2)Cl)Cl)N=C1
Compound: [4-[2-(3-chlorophenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-pyridin-4-ylmethanone
SMILES: C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)Cl)C5=CC=CC=C5)C(=O)C6=CC=NC=C6
Compound: 1-[2-(2,6-dichlorophenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILES: CCCN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=C(C=CC=C3Cl)Cl
Compound: 3-[(R)-[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-[4-[methyl-[(3-methyl-2-thiophenyl)methyl]amino]-6-quinazolinyl]-2-furancarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3N(C)CC4=C(C=CS4)C
Compound: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-morpholinyl)-9-(3-thiophenyl)-6-purinamine
SMILES: C1COCCN1C2=NC3=C(C(=N2)NCC4=NC5=C(N4)C=C(C=C5)Cl)N=CN3C6=CSC=C6
Compound: N-[4-[[2-methoxy-5-[4-oxo-3-(phenylmethyl)-2-quinazolinyl]phenyl]methoxy]phenyl]acetamide
SMILES: CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3=NC4=CC=CC=C4C(=O)N3CC5=CC=CC=C5)OC
Compound: N-(4-methoxyphenyl)-2-(phenylmethylthio)benzamide
SMILES: COC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SCC3=CC=CC=C3
Compound: 5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide
SMILES: C1=CC=C2C(=C1)C3=C(C4=C(C=CC=N4)C=C3)NS2(=O)=O
Compound: Supinine
SMILES: CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CCC[C@@H]12
Compound: [4-[2-(3-chlorophenyl)-5-pyridin-4-yl-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=NC=C5)C(=O)C6=COC=C6
Compound: 4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILES: COC1=CC=C(C=C1)C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O
Compound: 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester
SMILES: CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)OCCN3CCOCC3)OC
Compound: 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
SMILES: CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CCC3=CC(=C(C=C3)OC)OC
Compound: 6-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-quinazolinamine
SMILES: C1OC2=C(O1)C=C(C=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CC(=CC=C5)F
Compound: 5-amino-N-tert-butyl-4-(3-methoxyphenyl)-2-(methylthio)-6-thieno[2,3-d]pyrimidinecarboxamide
SMILES: CC(C)(C)NC(=O)C1=C(C2=C(N=C(N=C2S1)SC)C3=CC(=CC=C3)OC)N
Compound: 1-[5-ethyl-2-hydroxy-4-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone
SMILES: CCC1=C(C=C(C(=C1)C(=O)C)O)OCCCCCC(C)(C)C2=NNN=N2
Compound: N-(3-oxo-2-phenyl-1,2-benzothiazol-5-yl)acetamide
SMILES: CC(=O)NC1=CC2=C(C=C1)SN(C2=O)C3=CC=CC=C3
Compound: 5,6,7-trimethoxy-3-(2-methoxyphenyl)-1-benzopyran-4-one
SMILES: COC1=CC=CC=C1C2=COC3=CC(=C(C(=C3C2=O)OC)OC)OC
Compound: 6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILES: C[N+]1=CC2=CC3=C(C=C2CC1)OCO3
Compound: suprofen
SMILES: CC(C(O)=O)c1ccc(cc1)C(=O)c1cccs1
Compound: 2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-N-(2-furanylmethyl)acetamide
SMILES: CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NCC3=CC=CO3
Compound: 5-(2,5-dichlorophenyl)-N-(2,4-dimethylphenyl)-2-furancarboxamide
SMILES: CC1=CC(=C(C=C1)NC(=O)C2=CC=C(O2)C3=C(C=CC(=C3)Cl)Cl)C
Compound: LSM-4086
SMILES: C1=CC(=CNNC(=O)CSC2=C(C=CC(=C2)Cl)Cl)N=C1
Compound: (3S)-4-oxo-3-phenyl-3-propan-2-yldiazetidine-1,2-dicarboxylic acid dimethyl ester
SMILES: CC(C)[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=CC=C2
Compound: 6-(3-pyridinyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
SMILES: C1=CC(=CN=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CC=CS4
Compound: 4-(4-bromophenyl)-2-(1-piperazinyl)thiazole
SMILES: C1CN(CCN1)C2=NC(=CS2)C3=CC=C(C=C3)Br
Compound: 1-(4-fluorophenyl)-4-(4-methyl-1-piperidinyl)-1-butanone
SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F
Compound: [4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]-(5-methyl-4-nitro-3-isoxazolyl)methanone
SMILES: CC1=C(C(=NO1)C(=O)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)[N+](=O)[O-]
Compound: (2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide
SMILES: C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)CCl)N
Compound: 5-[(3-pyridinylamino)methyl]-8-quinolinol
SMILES: C1=CC(=CN=C1)NCC2=C3C=CC=NC3=C(C=C2)O
Compound: 2-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-4,4-dimethylisoquinoline-1,3-dione
SMILES: CC1(C2=CC=CC=C2C(=O)N(C1=O)CCN3CCN(CC3)C4=CC=CC=C4OC)C
Compound: 2-(2-methoxyphenyl)-N-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILES: COC1=CC=CC(=C1)C2=NC(=NO2)C3=CC=C(C=C3)NC(=O)CC4=CC=CC=C4OC
Compound: 4-[6-amino-3-(4-methoxyphenyl)-1-pyridazin-1-iumyl]butanoic acid
SMILES: COC1=CC=C(C=C1)C2=N[N+](=C(C=C2)N)CCCC(=O)O
Compound: 3-hydroxy-1-methoxy-9,10-dioxo-2-anthracenecarboxaldehyde
SMILES: COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O
Compound: 1-(4-nitrophenyl)sulfonyl-2-benzimidazolamine
SMILES: C1=CC=C2C(=C1)N=C(N2S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])N
Compound: 5-methyl-N'-(phenylmethyl)-3-isoxazolecarbohydrazide
SMILES: CC1=CC(=NO1)C(=O)NNCC2=CC=CC=C2
Compound: 4-(diphenylmethylene)-1,1-dimethylpiperidin-1-ium
SMILES: C[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)CC1)C
Compound: 6-(3,5-dimethyl-4-isoxazolyl)-1H-quinazolin-4-one
SMILES: CC1=C(C(=NO1)C)C2=CC3=C(C=C2)NC=NC3=O
Compound: 1-(3-chlorophenyl)-4-hexylpiperazine
SMILES: CCCCCCN1CCN(CC1)C2=CC(=CC=C2)Cl
Compound: N-[3-(2-benzofuranyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide
SMILES: CC(=O)NC1=C(C2=C(S1)CNCC2)C3=CC4=CC=CC=C4O3
Compound: suramin sodium
SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC1=CC=C(C=C1NC(=O)C1=CC(NC(=O)NC2=CC=CC(=C2)C(=O)NC2=CC(=CC=C2C)C(=O)NC2=CC=C(C3=CC(=CC(=C23)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)=CC=C1)C(=O)NC1=CC=C(C2=CC(=CC(=C12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O
Compound: 5-methoxy-3,6-diphenyl-1,2,4-triazine
SMILES: COC1=C(N=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3
Compound: 4-(7-butyl-1,5-dihydropyrrolo[2,3-b]pyrazin-6-ylidene)-1-cyclohexa-2,5-dienone
SMILES: CCCCC1=C2C(=NC=CN2)NC1=C3C=CC(=O)C=C3
Compound: 5-amino-1-methyl-3-(1-naphthalenylmethyl)-4-pyrazolecarbonitrile
SMILES: CN1C(=C(C(=N1)CC2=CC=CC3=CC=CC=C32)C#N)N
Compound: 6-(3-methoxyphenyl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine
SMILES: CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC(=CC=C4)OC
Compound: N-[(2-bromophenyl)methyl]-2-thiophenecarboxamide
SMILES: C1=CC=C(C(=C1)CNC(=O)C2=CC=CS2)Br
Compound: (6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILES: CN1CCC2=CC(=C(C=C2[C@@H]3[C@@H]1CCC4=CC=CC=C34)O)Cl
Compound: N-(1-benzothiophen-7-ylmethyl)-2-thiophenecarboxamide
SMILES: C1=CC2=C(C(=C1)CNC(=O)C3=CC=CS3)SC=C2
Compound: 1-[3-[(5-bromo-2-pyridinyl)-butylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
SMILES: CCCCN(CCCNC(=S)NCCCC1=CN=CN1)C2=NC=C(C=C2)Br
Compound: 5-(2-furanylmethylidene)imidazolidine-2,4-dione
SMILES: C1=COC(=C1)C=C2C(=O)NC(=O)N2
Compound: 2-[1-[(4-chlorophenyl)-oxomethyl]-5-methoxy-2-methyl-3-indolyl]-1-(4-morpholinyl)ethanone
SMILES: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N4CCOCC4
Compound: Surinamensin
SMILES: COc1cc(ccc1O[C@H](C)[C@H](O)c1cc(OC)c(OC)c(OC)c1)\C=C\C
Compound: 4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
SMILES: C1CN(CCC1S(=O)(=O)C2=C(C=CC=C2F)F)S(=O)(=O)C3=CC4=C(C=C3)OCCO4
Compound: [1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinyl]-(1-piperazinyl)methanone
SMILES: C1CN(CCC1C(=O)N2CCNCC2)C3=NC(=CS3)C4=CC=C(C=C4)Br
Compound: 6-hydroxy-5-methoxy-7-(4-methoxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g][1]benzopyran-8-one
SMILES: CC1(CCC2=C(O1)C=C3C(=C2OC)C(=C(C(=O)O3)C4=CC=C(C=C4)OC)O)C
Compound: N-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILES: CC1=CC=C(C=C1)NS(=O)(=O)C2=CC3=C(C=C2)NC(=O)CC3
Compound: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(4-propan-2-yl-1-piperazinyl)phenyl]methanone
SMILES: CC(C)N1CCN(CC1)C2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
Compound: 4,5,7-trihydroxy-9,10-dioxo-2-anthracenecarboxylic acid
SMILES: C1=C(C=C2C(=C1O)C(=O)C3=C(C=C(C=C3C2=O)O)O)C(=O)O
Compound: (4-methylphenyl)-(10-phenothiazinyl)methanone
SMILES: CC1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3SC4=CC=CC=C42
Compound: 6-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILES: COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4OC)OC5CCCC5
Compound: [1-(3-phenoxypropyl)-4-piperidinyl]-diphenylmethanol
SMILES: C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CCCOC4=CC=CC=C4
Compound: 4-(dimethylamino)benzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: CN(C)C1=CC=C(C=C1)C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43
Compound: 1-tert-butyl-5-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-pyrazolo[3,4-d]pyrimidinone
SMILES: CC1=C(C(=C(C=C1)F)CN2C=NC3=C(C2=O)C=NN3C(C)(C)C)Cl
Compound: 5-(2-phenylethyl)-8-quinolinol
SMILES: C1=CC=C(C=C1)CCC2=C3C=CC=NC3=C(C=C2)O
Compound: N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-azetidinyl]methyl]-2,6-difluorobenzenesulfonamide
SMILES: C1COC2=C(O1)C=CC(=C2)S(=O)(=O)N3CC(C3)CNS(=O)(=O)C4=C(C=CC=C4F)F
Compound: 7-[(4-methyl-1-piperazinyl)methyl]-5-(phenylmethoxymethyl)-8-quinolinol
SMILES: CN1CCN(CC1)CC2=C(C3=C(C=CC=N3)C(=C2)COCC4=CC=CC=C4)O
Compound: [4-[[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]thio]methyl]phenyl]-hydroxy-methylsulfonium
SMILES: C[S+](C1=CC=C(C=C1)CSC2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)O
Compound: 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-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)COCC4=CC=C(C=C4)OC)C)CN(C)S(=O)(=O)C5=CC=C(C=C5)F
Compound: N-(6-butyl-1,3-benzothiazol-2-yl)-2-furancarboxamide
SMILES: CCCCC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=CO3
Compound: (2,6-difluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinyl]methanone
SMILES: C1CN(CCN1C(=O)C2=C(C=CC=C2F)F)S(=O)(=O)C3=CC4=C(C=C3)OCCO4
Compound: LSM-4144
SMILES: CC(C)CN1CCN(CC1)C(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]
Compound: 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-ethyl-1-benzopyran-2-one
SMILES: CCC1=CC2=C(C=C1)C(=CC(=O)O2)CN3CCC4=CC(=C(C=C4C3)OC)OC
Compound: swainsonine
SMILES: [H][C@]12[C@H](O)CCCN1C[C@@H](O)[C@H]2O
Compound: 3-[3-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]propyl]-1H-benzimidazol-2-one
SMILES: CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCCCN4C5=CC=CC=C5NC4=O
Compound: 4-pyridinecarboxylic 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=NC=C4
Compound: 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one
SMILES: C1=CC(=CC=C1C2=NN(C(=O)O2)CC3=C(C=CC(=C3)Cl)O)C(F)(F)F
Compound: 3-[[4-(dimethylamino)-1-naphthalenyl]methylidene]-1H-indol-2-one
SMILES: CN(C)C1=CC=C(C2=CC=CC=C21)C=C3C4=CC=CC=C4NC3=O
Compound: 1-(2-naphthalenyl)-2-propen-1-one
SMILES: C=CC(=O)C1=CC2=CC=CC=C2C=C1
Compound: 4-acetyl-3,5-dimethyl-N-(2-methylphenyl)-1H-pyrrole-2-carboxamide
SMILES: CC1=CC=CC=C1NC(=O)C2=C(C(=C(N2)C)C(=O)C)C
Compound: 2-hydroxy-6-methyl-3-propan-2-ylbenzoic acid
SMILES: CC1=C(C(=C(C=C1)C(C)C)O)C(=O)O
Compound: 9-(3,5-difluorophenyl)-6-(ethylamino)-2-purinecarbonitrile
SMILES: CCNC1=NC(=NC2=C1N=CN2C3=CC(=CC(=C3)F)F)C#N
Compound: 1-[4-[2-(4-methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]ethanone
SMILES: CC(=O)N1CCN(CC1)C2=CC(=NC3=CC(=NN32)C4=CC=C(C=C4)OC)C5=CC=CC=C5
Compound: swerchirin
SMILES: COc1cc(O)c2c(c1)oc1c(OC)ccc(O)c1c2=O
Compound: 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal
SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(C)(C)C=O
Compound: 1-[4-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]-1-piperazinyl]ethanone
SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)NCC3=CC(=C(C=C3)OC)OC
Compound: 2-(3,4-dimethoxyphenyl)-3,5,6,7-tetramethoxy-1-benzopyran-4-one
SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC)OC
Compound: N-[(6R)-6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide
SMILES: CN(C)[C@@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)F
Compound: LSM-4163
SMILES: CC1=CC(=CC=C1)CN2C(=O)[C@H]3CC4=C(C(N3C2=O)(C)C)NC5=CC=CC=C45
Compound: 2-[(2R,5S,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILES: CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N
Compound: 3-[2-(2,4-dichlorophenoxy)ethoxy]-2-nitropyridine
SMILES: C1=CC(=C(N=C1)[N+](=O)[O-])OCCOC2=C(C=C(C=C2)Cl)Cl
Compound: cyclopentanecarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1CCC(C1)C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43
Compound: 5-bromo-2-[[(4-tert-butylphenyl)-oxomethyl]amino]-4-chlorobenzoic acid
SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2C(=O)O)Br)Cl
Compound: swertiajaponin
SMILES: COC1=CC2OC(=CC(=O)C2C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)c(O)c1
Compound: N-[4-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]phenyl]acetamide
SMILES: CC(=O)C1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C
Compound: N-(4-acetamidophenyl)-2-bromobenzamide
SMILES: CC(=O)NC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2Br
Compound: 3-(2-methoxyphenyl)-2-propenoic acid
SMILES: COC1=CC=CC=C1C=CC(=O)O
Compound: 3-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILES: CC1=CC(=C(N1C2=CC=CC=C2)C)C3=NN=C4N3CCCCC4
Compound: 5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid
SMILES: CC1(CCC2=C(O1)C=CC(=C2OC)C(=O)O)C
Compound: 5-(3,7,11-trimethyldodeca-2,6,10-trienylthio)-1H-1,2,4-triazole
SMILES: CC(=CCCC(=CCCC(=CCSC1=NC=NN1)C)C)C
Compound: [4-[2-(4-bromophenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-furanyl)methanone
SMILES: C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC=C(C=C4)Br)C5=CC=CC=C5)C(=O)C6=COC=C6
Compound: 6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILES: COC1=CC=CC=C1C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC(F)F)OCC5CC5
Compound: N-(1-cyano-4-piperidinyl)-4-(trifluoromethyl)benzenesulfonamide
SMILES: C1CN(CCC1NS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C#N
Compound: 1-[(3,4-dichlorophenyl)methyl]-3-indazolecarboxylic acid
SMILES: C1=CC=C2C(=C1)C(=NN2CC3=CC(=C(C=C3)Cl)Cl)C(=O)O
Compound: Swertiamarin
SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 3-(2-chlorophenyl)-6-(3-cyclopentyloxy-4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILES: COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4Cl)OC5CCCC5
Compound: (2S)-1-[[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indol-2-yl]-oxomethyl]-2-pyrrolidinecarboxamide
SMILES: COC1=C(C=C(C=C1)S(=O)(=O)N2[C@H]([C@](C3=C2C=CC(=C3)Cl)(C4=CC=CC=C4Cl)O)C(=O)N5CCC[C@H]5C(=O)N)OC
Compound: 1-[4-[4-[(3-methylphenyl)methylamino]phenyl]-1-piperazinyl]ethanone
SMILES: CC1=CC(=CC=C1)CNC2=CC=C(C=C2)N3CCN(CC3)C(=O)C
Compound: 3-amino-2-[(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-mercapto-2-propenenitrile
SMILES: C1=CC(=O)C(=CC1=CC(=C(N)S)C#N)O
Compound: 2-phenylethynesulfonamide
SMILES: C1=CC=C(C=C1)C#CS(=O)(=O)N
Compound: 6-(4-fluorophenyl)-5-pyridin-4-yl-2,3-dihydroimidazo[2,1-b]thiazole
SMILES: C1CSC2=NC(=C(N21)C3=CC=NC=C3)C4=CC=C(C=C4)F
Compound: diphenyl(4-piperidinyl)methanol
SMILES: C1CNCCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O
Compound: 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-[2-[(phenylmethyl)-propan-2-ylamino]ethyl]benzamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)NCCN(CC3=CC=CC=C3)C(C)C
Compound: N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-2-thioxanthenesulfonamide
SMILES: CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C
Compound: N-(3-acetylphenyl)-2-[(7-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetamide
SMILES: CC1=CC2=C(C=CC(=C2)OC)N3C1=NN=C3SCC(=O)NC4=CC=CC(=C4)C(=O)C
Compound: swertianin
SMILES: COc1cc(O)c2c(c1)oc1ccc(O)c(O)c1c2=O
Compound: 8-(4-aminophenyl)-2-(4-morpholinyl)-1-benzopyran-4-one
SMILES: C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=C(C=C4)N
Compound: 2-[[6-(dimethylsulfamoyl)-1H-benzimidazol-2-yl]methoxymethyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide
SMILES: CN(C)S(=O)(=O)C1=CC2=C(C=C1)N=C(N2)COCC3=NC4=C(N3)C=C(C=C4)S(=O)(=O)N(C)C
Compound: [1-[3-(4-methylphenoxy)propyl]-4-piperidinyl]-diphenylmethanol
SMILES: CC1=CC=C(C=C1)OCCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
Compound: 4-(4-methoxyphenoxy)-2-(4-methylphenyl)-5-thiophen-2-yl-3-pyridazinone
SMILES: CC1=CC=C(C=C1)N2C(=O)C(=C(C=N2)C3=CC=CS3)OC4=CC=C(C=C4)OC
Compound: 6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,5-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILES: COC1=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC)OCC5CC5
Compound: 7-chloro-5,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-one
SMILES: C1=CC2=C(C=C1Cl)NC(=O)C3=CSC=C3N2
Compound: LSM-4208
SMILES: CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC=CC=C4F)C5=CC=CC=C5N2)C
Compound: 4-[[4-(2-methoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]-1-butanol
SMILES: COC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCCC3)NCCCCO
Compound: 4-[4-[(4-fluorophenyl)methyl]-1-piperidinyl]thieno[2,3-d]pyrimidine
SMILES: C1CN(CCC1CC2=CC=C(C=C2)F)C3=C4C=CSC4=NC=N3
Compound: 1-(2,4-dimethylphenyl)-4-(1-piperidinylsulfonyl)piperazine
SMILES: CC1=CC(=C(C=C1)N2CCN(CC2)S(=O)(=O)N3CCCCC3)C
Compound: 2,4-difluoro-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)F
Compound: 6-methyl-2-(phenylhydrazinylidene)-3-pyridinone
SMILES: CC1=NC(=NNC2=CC=CC=C2)C(=O)C=C1
Compound: LSM-4216
SMILES: C1=CC(=CC(=C1)OCC2=CC=C(C=C2)F)C=C3C(=O)N(C(=S)S3)CCC(=O)O
Compound: N,N-dimethyl-3-[[4-(4-nitrophenyl)-1-piperazinyl]-oxomethyl]-4-(1-pyrrolidinyl)benzenesulfonamide
SMILES: CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2CCCC2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]
Compound: 4-fluorobenzoic acid 4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1=CC(=CC(=C1)F)C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)F
Compound: N-[(4R)-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: N-[4-(9-acridinylmethyl)-3-methoxyphenyl]methanesulfonamide
SMILES: COC1=C(C=CC(=C1)NS(=O)(=O)C)CC2=C3C=CC=CC3=NC4=CC=CC=C42
Compound: 2-(3-phenyl-1-indazolyl)acetic acid phenyl ester
SMILES: C1=CC=C(C=C1)C2=NN(C3=CC=CC=C32)CC(=O)OC4=CC=CC=C4
Compound: LSM-4225
SMILES: CC1=CCC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C
Compound: Swietenidin B
SMILES: COc1c(OC)c(=O)[nH]c2ccccc12
Compound: 2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-N-prop-2-ynylacetamide
SMILES: CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NCC#C
Compound: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-pyridinyl)-2-thiophenesulfonamide
SMILES: C1=CC=NC(=C1)C2=CC=C(S2)S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O
Compound: 1-[(2R,3R)-2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-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)S(=O)(=O)C5=CC=CC=C5F)[C@@H](C)CO
Compound: N-(3-acetamidophenyl)-2-chlorobenzamide
SMILES: CC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2Cl
Compound: LSM-4233
SMILES: C1=CC=C(C=C1)S(=O)(=O)N2C=CC=C2C=C(C#N)S(=O)(=O)C3=CC=C(C=C3)F
Compound: 6-(1,3-benzodioxol-5-yl)-N-(cyclopentylmethyl)-4-quinazolinamine
SMILES: C1CCC(C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5
Compound: 2-[[2-(4-methoxyanilino)-4-pyrimidinyl]amino]ethanol
SMILES: COC1=CC=C(C=C1)NC2=NC=CC(=N2)NCCO
Compound: LSM-4236
SMILES: CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@H]4[C@@H]3C=C(C4=O)OC)OC)OC)OC
Compound: (2R)-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: N-[2-methoxy-5-(4-morpholinylsulfonyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILES: COC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)C3=CC4=C(S3)CCCC4
Compound: Symlandine
SMILES: C\C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12
Compound: LSM-4239
SMILES: CC1(C2=C(C[C@@H]3N1C(=O)N(C3=O)CC4=CC=CC=C4F)C5=CC=CC=C5N2)C
Compound: LSM-4240
SMILES: CC1(C=CC2=C(O1)C(=C(C=C2)O)C(=O)C=CC3=CC=CC=C3)C
Compound: N'-[(4-chlorophenyl)-oxomethyl]-2-methyl-4-thiazolecarbohydrazide
SMILES: CC1=NC(=CS1)C(=O)NNC(=O)C2=CC=C(C=C2)Cl
Compound: 1-[(4-chlorophenyl)methyl]-4-(4-phenyl-1-piperazinyl)pyrazolo[3,4-d]pyrimidine
SMILES: C1CN(CCN1C2=CC=CC=C2)C3=NC=NC4=C3C=NN4CC5=CC=C(C=C5)Cl
Compound: N-(1-naphthalenylmethyl)-2-thiophenecarboxamide
SMILES: C1=CC=C2C(=C1)C=CC=C2CNC(=O)C3=CC=CS3
Compound: 4-chloro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,1,3-benzoxadiazole-7-sulfonamide
SMILES: C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)O)NS(=O)(=O)C2=CC=C(C3=NON=C23)Cl
Compound: 5-(2,5-dichlorophenyl)-N-[2,6-di(propan-2-yl)phenyl]-2-furancarboxamide
SMILES: CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)C2=CC=C(O2)C3=C(C=CC(=C3)Cl)Cl
Compound: 4-[[(4-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester
SMILES: COC(=O)C1=CC=C(C=C1)CSC2=NC(=O)C3=C(N2)CCC3
Compound: [[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-phenylphosphoryl]benzene
SMILES: C[C@@H]1CC[C@H]([C@H](C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3)C(C)C
Compound: 4-hexylbenzene-1,3-diol
SMILES: CCCCCCC1=C(C=C(C=C1)O)O
Compound: symphytine
SMILES: [H][C@@]12[C@@H](CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O)OC(=O)C(\C)=C\C
Compound: LSM-4252
SMILES: CC1=C2CC3=C(C(=C(N3)C=C4C5=CC=C(C([C@]5(C(=CC6=NC(=CC(=C1CCC(=O)O)N2)C(=C6C)CCC(=O)O)N4)C)C(=O)OC)C(=O)OC)C)C=C
Compound: PF-3758309
SMILES: CN(C)C[C@@H](NC(=O)N1CC2=C(NN=C2NC2=NC(C)=NC3=C2SC=C3)C1(C)C)C1=CC=CC=C1
Compound: (2S)-N1-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-2-thiazolyl]pyrrolidine-1,2-dicarboxamide
SMILES: CC1=C(SC(=N1)NC(=O)N2CCC[C@H]2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F
Compound: 1-[4-[[2-(2-amino-5-pyrimidinyl)-7-methyl-4-(4-morpholinyl)-6-thieno[3,2-d]pyrimidinyl]methyl]-1-piperazinyl]-2-hydroxy-1-propanone
SMILES: CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)CN5CCN(CC5)C(=O)C(C)O
Compound: LSM-4258
SMILES: CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC
Compound: carbamic acid [6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester
SMILES: CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC
Compound: 1-(3,4-dihydroxy-5-methyl-2-oxolanyl)-5-fluoropyrimidine-2,4-dione
SMILES: CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O
Compound: 2-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile
SMILES: CC(C)(C)C1=C(C(=CC(=C1)C=C(C#N)C#N)Br)O
Compound: 5-[[5-(4-fluoro-2-hydroxyphenyl)-2-furanyl]methylidene]thiazolidine-2,4-dione
SMILES: C1=CC(=C(C=C1F)O)C2=CC=C(O2)C=C3C(=O)NC(=O)S3
Compound: [3-methyl-1-[[1-oxo-2-[[oxo(2-pyrazinyl)methyl]amino]-3-phenylpropyl]amino]butyl]boronic acid
SMILES: B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O
Compound: N,N'-bis[3-(ethylamino)propyl]-2-butene-1,4-diamine
SMILES: CCNCCCNCC=CCNCCCNCC
Compound: N-ethyl-N'-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]but-2-enylamino]butylamino]butylamino]butyl]butane-1,4-diamine
SMILES: CCNCCCCNCCCCNCCCCNCCCCNCC=CCNCCCCNCCCCNCCCCNCCCCNCC
Compound: LSM-4269
SMILES: CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7
Compound: LSM-4270
SMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
Compound: 5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
SMILES: CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
Compound: LSM-4272
SMILES: C1=CC=C2C(=C1)C3=C(N2)C4=[N+](C=C3)C5=CC=CC=C5C4=O
Compound: 4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-pyrimidinone
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F
Compound: LSM-4274
SMILES: C[C@H]1CN(CCCN1S(=O)(=O)C2=CC=CC3=NC=CC(=C32)C)C(=O)CN
Compound: 2-[[2-[[1-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
SMILES: CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5CCN(C5=C4)C(=O)CN(C)C)OC
Compound: 3-chloro-N-[1-[[2-(dimethylamino)-1-oxoethyl]amino]-3-[4-[8-[(1S)-1-hydroxyethyl]-2-imidazo[1,2-a]pyridinyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
SMILES: C[C@@H](C1=CC=CN2C1=NC(=C2)C3=CC=C(C=C3)CC(CNC(=O)CN(C)C)NC(=O)C4=CC(=C(C=C4)OC(C)C)Cl)O
Compound: Synaptolepis factor K1
SMILES: C[C@H]1[C@@H]2CCCCCCCCCCCCC\C=C/C34O[C@@H]5[C@@H]6[C@@H]7O[C@]7(CO)[C@@H](O)[C@@](O)([C@@H]2[C@@]6(O3)[C@H](C)C[C@@]5(O4)C(C)=C)C1=O
Compound: hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate
SMILES: CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-]
Compound: ICRF-193
SMILES: C[C@H]([C@H](C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2
Compound: N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-(phenylmethyl)-2-quinazolinyl]-2-methylpropyl]-4-methylbenzamide
SMILES: CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C
Compound: 2-chloro-5-(2-phenyl-5-pyridin-4-yl-1H-imidazol-4-yl)phenol
SMILES: C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC(=C(C=C4)Cl)O
Compound: N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-2-propenamide
SMILES: CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO
Compound: 2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid
SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
Compound: sulfamic acid [4-[4-(2,3-dihydro-1H-inden-1-ylamino)-7-pyrrolo[2,3-d]pyrimidinyl]-2-hydroxycyclopentyl]methyl ester
SMILES: C1CC2=CC=CC=C2C1NC3=NC=NC4=C3C=CN4C5CC(C(C5)O)COS(=O)(=O)N
Compound: 4-[[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-oxomethyl]-2-piperazinone
SMILES: CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
Compound: cyclohexane-1,2-diamine
SMILES: C1CCC(C(C1)N)N
Compound: 5-[3-(benzenesulfonamido)phenyl]-N-hydroxypent-2-en-4-ynamide
SMILES: C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C#CC=CC(=O)NO
Compound: 2-[[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-oxomethyl]amino]pentanedioic acid
SMILES: C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)NC(CCC(=O)O)C(=O)O
Compound: 2-[[6-(3-chloroanilino)-9-propan-2-yl-2-purinyl]amino]-3-methyl-1-butanol
SMILES: CC(C)C(CO)NC1=NC2=C(C(=N1)NC3=CC(=CC=C3)Cl)N=CN2C(C)C
Compound: 2-[(4-phenoxyphenyl)sulfonylmethyl]thiirane
SMILES: C1C(S1)CS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3
Compound: 4-[4-[5-[3-[(cyclopropylamino)methyl]anilino]-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,5-dienylidene]-3-hydroxy-1-cyclohexa-2,5-dienone
SMILES: C1CC1NCC2=CC(=CC=C2)NC3=C/C(=C/4\C=C/C(=C/5\C=CC(=O)C=C5O)/C=C4)/NN3
Compound: LSM-4295
SMILES: CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC
Compound: LSM-4296
SMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CN(C)C)O)O
Compound: LSM-4297
SMILES: CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
Compound: [4-(3-chlorophenyl)-1-piperazinyl]-(5-methyl-2-phenyl-3-pyrazolyl)methanone
SMILES: CC1=NN(C(=C1)C(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl)C4=CC=CC=C4
Compound: 2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILES: COC1=CC=C(C=C1)C2C(C3=CC=CC=C3C(=O)N2CC4=CC=C(C=C4)Cl)C(=O)O
Compound: 2-[(1R,2R)-2-[(1R,8aR)-1-(3-furanyl)-8a-methyl-5-methylene-3-oxo-1,6,7,8-tetrahydro-2-benzopyran-6-yl]-2,6,6-trimethyl-5-oxo-1-cyclohex-3-enyl]acetic acid methyl ester
SMILES: C[C@@]12CCC(C(=C)C1=CC(=O)O[C@H]2C3=COC=C3)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C
Compound: LSM-4308
SMILES: C[N+]1(C2CC(CC1C3C2O3)OC(=O)[C@@H](CO)C4=CC=CC=C4)C
Compound: 8-(2-hydroxy-3-methoxy-3-methylbutyl)-7-methoxy-1-benzopyran-2-one
SMILES: CC(C)(C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)OC
Compound: 4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]amino]-4-oxo-2-butenoic acid methyl ester
SMILES: COC(=O)C=CC(=O)NC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O
Compound: 2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-yl-1-cyclohexanone
SMILES: CC1CCC(C(=O)C1C(C2=CC=C(C=C2)C3=CC=CC=C3)O)C(C)C
Compound: 9-methyl-3-[(2-methyl-1-imidazolyl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one
SMILES: CC1=NC=CN1CC2CCC3C(C2=O)C4=CC=CC=C4N3C
Compound: 5-chloro-7-[(4-ethoxyphenyl)-(3-pyridinylamino)methyl]-8-quinolinol
SMILES: CCOC1=CC=C(C=C1)C(C2=CC(=C3C=CC=NC3=C2O)Cl)NC4=CN=CC=C4
Compound: (6R)-6-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one
SMILES: CN1CCC2=CC3=C(C=C2C1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
Compound: (2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester
SMILES: CCC(C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@H](CS)N
Compound: 1-methyl-5-[[methyl(1-phenylpropan-2-yl)amino]methyl]-2-phenyl-4-propan-2-yl-3-pyrazolone
SMILES: CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CN(C)C(C)CC3=CC=CC=C3
Compound: syringin
SMILES: COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C=C\CO
Compound: 1-(tert-butylamino)-3-(2,4,6-trimethylphenoxy)-2-propanol
SMILES: CC1=CC(=C(C(=C1)C)OCC(CNC(C)(C)C)O)C
Compound: 3-(1H-indol-3-yl)-2-[[1-oxo-3-(2-pyridinyl)prop-2-enyl]amino]propanoic acid
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C=CC3=CC=CC=N3
Compound: 6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
SMILES: CN1CCC2=CC3=C(C=C2[C@H]1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
Compound: (1R,4aR,4bS,7R,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILES: C[C@]12CCC[C@@]([C@@H]1CCC3=C[C@@](C(C[C@H]23)O)(C)C=C)(C)C(=O)O
Compound: 2-(4-chlorophenyl)-6-(methylthio)-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile
SMILES: CSC1=C(C(=O)NC(S1)C2=CC=C(C=C2)Cl)C#N
Compound: 1-[1-[(4-chlorophenyl)methyl]-4-pyrazolyl]-3-(2-oxolanylmethyl)thiourea
SMILES: C1CC(OC1)CNC(=S)NC2=CN(N=C2)CC3=CC=C(C=C3)Cl
Compound: 2-(2-ethyl-3H-benzofuran-2-yl)-4,5-dihydro-1H-imidazole
SMILES: CCC1(CC2=CC=CC=C2O1)C3=NCCN3
Compound: 2-[4-[oxo(thiophen-2-yl)methyl]phenyl]propanoic acid methyl ester
SMILES: CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)OC
Compound: 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(3-hydroxy-2-pyridinyl)propanamide
SMILES: C1C(OC2=CC=CC=C2O1)CCC(=O)NC3=C(C=CC=N3)O
Compound: 10-[[3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-2-oxanyl)oxy]-2-oxanyl]oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [3,4-dihydroxy-6-(hydroxymethyl)-5-[[3-hydroxy-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4-[(3,4,5-trihydroxy-2-oxanyl)oxy]-2-oxanyl]oxy]-2-oxanyl] ester
SMILES: CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)OC%10C(C(C(CO%10)O)O)O)O)O)O)C)C)C)O)O)OC%11C(C(C(CO%11)O)O)O
Compound: T-2 toxin
SMILES: [H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C
Compound: LSM-4337
SMILES: CC1CC(=O)C2C(C1)(CC(C34C2(C(=O)C5=C(C3O4)C(=CC=C5)O)O)O)O
Compound: 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid
SMILES: CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O
Compound: [2-hydroxy-2-[(2R)-3-hydroxy-4,5-dioxooxolan-2-yl]ethyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC([C@@H]1C(C(=O)C(=O)O1)O)O
Compound: LSM-4341
SMILES: CCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C
Compound: 2-[[(4-chlorophenyl)-oxomethyl]amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid
SMILES: C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl
Compound: 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid
SMILES: CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
Compound: 1-(3,7-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(5-methoxy-2,2-dimethyl-1-benzopyran-6-yl)ethanone
SMILES: CC1(C=CC2=C(O1)C=CC(=C2OC)CC(=O)C3=CC4=C(C=C3O)OC(C(C4)O)(C)C)C
Compound: 2-(4-amino-5-iodo-7-pyrrolo[2,3-d]pyrimidinyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: C1=C(C2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N)I
Compound: 1-(3,6-dibromo-9-carbazolyl)-3-(1-piperazinyl)-2-propanol
SMILES: C1CN(CCN1)CC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O
Compound: 4-[(1R,4S,13R,15R)-15-hydroxy-4,9-dimethyl-11-oxo-12,16-dioxabicyclo[11.3.1]heptadeca-5,9-dien-15-yl]-2-thiazolidinone
SMILES: C[C@H]1CC[C@@H]2C[C@H](C[C@@](O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=C1)C
Compound: 5-(6-aminopurin-9-yl)-2-methyl-3-oxolanol
SMILES: CC1C(CC(O1)N2C=NC3=C2N=CN=C3N)O
Compound: (2R,3R,4S,5S,6R)-2-[[7-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CC1(C2CCC3=CC(C(CC3C2(CCC1O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C=C)C
Compound: 2-amino-2-(3,5-dihydroxyphenyl)acetic acid
SMILES: C1=C(C=C(C=C1O)O)C(C(=O)O)N
Compound: (3S,10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILES: C[C@]12CCC3C(C1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C
Compound: 3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
SMILES: CNC(CC1=CNC2=CC=CC=C21)C(=O)O
Compound: 2-cyclohexyl-2-phenylacetic acid 2-(diethylamino)ethyl ester
SMILES: CCN(CC)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2
Compound: benzoic acid 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl ester
SMILES: CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2
Compound: (2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)-2-oxanyl]propyl]-1-methyl-4-propyl-2-pyrrolidinecarboxamide
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H](C2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl
Compound: 5-chloro-7-[(4-ethyl-1-piperazinyl)-(3-pyridinyl)methyl]-8-quinolinol
SMILES: CCN1CCN(CC1)C(C2=CN=CC=C2)C3=CC(=C4C=CC=NC4=C3O)Cl
Compound: 4-[1-hydroxy-2-[4-(phenylmethyl)-1-piperidinyl]propyl]phenol
SMILES: CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3
Compound: THTA
SMILES: OC(=O)CC1CCCS1
Compound: acetic acid [(1R,4bR,5R,10aR,12aR)-1-(3-furanyl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydro-1H-naphtho[2,1-f][2]benzopyran-5-yl] ester
SMILES: CC(=O)O[C@@H]1CC2[C@](C=CC(=O)C2(C)C)(C3[C@@]1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C
Compound: benzoic acid [3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
SMILES: CC12CCC3C(C1CCC2OC(=O)C4=CC=CC=C4)CC=C5C3(CCC(C5)O)CO
Compound: 2-phenylbutanamide
SMILES: CCC(C1=CC=CC=C1)C(=O)N
Compound: 2-amino-5-oxo-4-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid methyl ester
SMILES: COC(=O)C1=C(N(C2=C(C1C3=CC=CC=C3)C(=O)CCC2)C4=CC=CC(=C4)C(F)(F)F)N
Compound: 2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9-purinyl]-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]-3-(4-methoxyphenyl)propanamide
SMILES: CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O
Compound: 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-propanone
SMILES: CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2
Compound: 3-(4-phenyl-1-piperazinyl)propane-1,2-diol
SMILES: C1CN(CCN1CC(CO)O)C2=CC=CC=C2
Compound: LSM-4386
SMILES: CC(=O)O[C@H]1[C@@H]2CC3=C4CC(=O)O[C@H]([C@@]4(CCC3[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)C)C5=COC=C5
Compound: LSM-4387
SMILES: CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)OC
Compound: THTC
SMILES: OC(=O)C1CCCS1