MonarchInit/C3PO huggingface dataset:
Compound: 5-[amino(carboxy)methyl]-2-hydroxybenzoic acid
SMILES: C1=CC(=C(C=C1C(C(=O)O)N)C(=O)O)O
Compound: N-(4-ethoxyphenyl)-2-[(6-phenyl-4-thieno[2,3-d]pyrimidinyl)thio]propanamide
SMILES: CCOC1=CC=C(C=C1)NC(=O)C(C)SC2=NC=NC3=C2C=C(S3)C4=CC=CC=C4
Compound: N-phenylcarbamic acid [2-[anilino(oxo)methoxy]-3-(1-piperidinyl)propyl] ester
SMILES: C1CCN(CC1)CC(COC(=O)NC2=CC=CC=C2)OC(=O)NC3=CC=CC=C3
Compound: LSM-4394
SMILES: C[C@@]12CCC3C(CC(=O)O[C@]3(C1)C4CC(C4CC2)(C)C)C(=O)O
Compound: 7-[(4-ethyl-1-piperazinyl)-(3-pyridinyl)methyl]-8-quinolinol
SMILES: CCN1CCN(CC1)C(C2=CN=CC=C2)C3=C(C4=C(C=CC=N4)C=C3)O
Compound: 2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione
SMILES: C1C(SC2=CC=CC=C2NC1=S)C3=CC=CC=C3
Compound: (2S)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H](C)C(=O)N2[C@@H](CC3C2CCCC3)C(=O)O
Compound: acetic acid 1-azabicyclo[2.2.2]octan-3-yl ester
SMILES: CC(=O)OC1CN2CCC1CC2
Compound: LSM-4404
SMILES: CC(C)C1CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC
Compound: 2-[(7-hydroxy-4-methyl-2-oxo-1-benzopyran-8-yl)methylamino]-4-methylpentanoic acid
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2CNC(CC(C)C)C(=O)O)O
Compound: Tabernamine
SMILES: CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCc1c3[nH]c2cc(ccc12)[C@H]1C[C@@H]2C([C@@H](Cc3c1[nH]c1ccccc31)N(C)C\C2=C\C)C(=O)OC
Compound: 5-(1-methyl-2-piperidinyl)-2-(3-pyridinyl)pyridine
SMILES: CN1CCCCC1C2=CN=C(C=C2)C3=CN=CC=C3
Compound: 9-fluoro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
Compound: 6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
SMILES: CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O
Compound: 8-methoxy-3-(phenylmethyl)pyrimido[2,1-b][1,3]benzothiazole-2,4-dione
SMILES: COC1=CC2=C(C=C1)N3C(=O)C(C(=O)N=C3S2)CC4=CC=CC=C4
Compound: LSM-4415
SMILES: CC1=C(SC(=C1C(=O)OC)NC(=O)CC2C(=O)NC3=CC=CC4=C3C(=CC=C4)N2)C
Compound: 2-[[[2-[[(4-methoxyphenyl)-oxomethyl]amino]phenyl]-oxomethyl]amino]-3-methylbutanoic acid
SMILES: CC(C)C(C(=O)O)NC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(C=C2)OC
Compound: 2-(tert-butylamino)-1-(2-chlorophenyl)ethanol
SMILES: CC(C)(C)NCC(C1=CC=CC=C1Cl)O
Compound: N-(7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl)propanamide
SMILES: CCC(=O)NC1CC2C(C3=C(C(=CC=C3)C)NC2=O)OC1=O
Compound: 2-[4-[(3-chloro-4-methoxyanilino)-oxomethyl]phenoxy]propanoic acid
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)OC)Cl
Compound: 7-[3-(aminomethyl)-4-methoxyimino-1-pyrrolidinyl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES: CON=C1CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F
Compound: Tabernanthine
SMILES: CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCc1c3[nH]c2cc(OC)ccc12
Compound: LSM-4429
SMILES: C1CC(OC1CC(C=CCC=CCCCCCO)O)CC(=O)O
Compound: 5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-2-oxanyl)oxy]-2-oxanyl]oxy]-7,8-dimethoxy-3-(4-methoxyphenyl)-1-benzopyran-4-one
SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3OC)OC)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O
Compound: LSM-4433
SMILES: CC12C3CCC(C1(C(=O)OC2=O)C)O3
Compound: 1-methoxy-N-[(2,3,4-trimethoxyphenyl)methyl]-2-propanamine
SMILES: CC(COC)NCC1=C(C(=C(C=C1)OC)OC)OC
Compound: 5-O-(4,4-diphenylpiperidin-1-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate
SMILES: CCCN1C(=C(C(C(=C1C)C(=O)ON2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC)C
Compound: LSM-4437
SMILES: CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C
Compound: 2-hydroxy-2-phenylacetic acid [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester
SMILES: C[N+]1([C@H]2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)C
Compound: 2-thiophenecarboxylic acid [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-phenyl-7-isoquinolinyl] ester
SMILES: CC1(C(=O)C=C2C=C(N(C=C2C1=O)C3=CC=CC=C3)CCCC(=O)OC)OC(=O)C4=CC=CS4
Compound: 3-(4-methylphenyl)sulfonyl-3-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C3CC(C2C(=O)O)C=C3
Compound: 4-[(4,5-diphenyl-2-oxazolyl)thio]-1-(4-nitrophenyl)butane-1,3-diol
SMILES: C1=CC=C(C=C1)C2=C(OC(=N2)SCC(CC(C3=CC=C(C=C3)[N+](=O)[O-])O)O)C4=CC=CC=C4
Compound: (2S,4S)-4-cyclohexyl-1-[2-[[(1S)-2-methyl-1-(1-oxopropoxy)propoxy]-(4-phenylbutyl)phosphoryl]-1-oxoethyl]-2-pyrrolidinecarboxylic acid
SMILES: CCC(=O)O[C@H](C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3
Compound: LSM-4445
SMILES: CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4OC(=O)C5=CC=CC=C5)C)O)O)COC(=O)C6=CC=CC=C6
Compound: 6-(6-amino-8-bromo-9-purinyl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol
SMILES: C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=O)(O1)O
Compound: 2-[(4-methylphenyl)sulfonylamino]pentanoic acid
SMILES: CCCC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C
Compound: 2-[2-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]sulfinylbenzoic acid
SMILES: CNS(=O)(=O)C1=C(C=C(C=C1)C(F)(F)F)S(=O)C2=CC=CC=C2C(=O)O
Compound: 7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid methyl ester
SMILES: CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C(=O)OC
Compound: LSM-4450
SMILES: CC=C(C)C(=O)OC1CCC(=O)OC1C=CC(C(C)O)O
Compound: 2-(1H-isoindol-1-yl)acetic acid
SMILES: C1=CC=C2C(N=CC2=C1)CC(=O)O
Compound: 1-[1-(3-chloro-4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-4-piperidinecarboxamide
SMILES: C1CN(CCC1C(=O)N)C2CC(=O)N(C2=O)C3=CC(=C(C=C3)F)Cl
Compound: 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid
SMILES: CCCCCCCCCCC1C(=O)OC(C1(C(=O)O)O)C(=O)O
Compound: Taccalonolide A
SMILES: C[C@@H]1C=C2OC(=O)[C@@](C)(O)[C@]2(C)[C@@H]2[C@H](OC(C)=O)[C@H]3[C@@H]4[C@@H](O)C(=O)[C@H]5C[C@@H]6O[C@@H]6[C@H](OC(C)=O)[C@]5(C)[C@H]4[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@H]12
Compound: octanoic acid [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methyl-1-oxobut-2-enoxy)-2-oxo-4-(1-oxobutoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester
SMILES: CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O
Compound: 4-amino-3-methylbutanoic acid
SMILES: CC(CC(=O)O)CN
Compound: 4-[methyl-(phenylmethyl)amino]-1-phenylbutane-1,3-diol
SMILES: CN(CC1=CC=CC=C1)CC(CC(C2=CC=CC=C2)O)O
Compound: (6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILES: CN1C2C[C@H](C1CC(=O)C2)O
Compound: 2-[oxo-(2-phenylethylamino)methyl]-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
SMILES: C1CC2C(C(C1O2)C(=O)NCCC3=CC=CC=C3)C(=O)O
Compound: [5-(5-amino-4-carbamoyl-1-imidazolyl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate
SMILES: C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
Compound: 1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol
SMILES: CC1=C(C=C(C=C1)C(C2CN3CCC2CC3)(C4=CC(=C(C=C4)C)C)O)C
Compound: (1S,4aR,5S)-5-[2-(3-furanyl)ethyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILES: CC1=CCC2[C@@]([C@H]1CCC3=COC=C3)(CCC[C@]2(C)C(=O)O)C
Compound: 5-methylimidazolidine-2,4-dione
SMILES: CC1C(=O)NC(=O)N1
Compound: 1-(3-methoxyphenyl)-3-(methyl-oxo-phenyl-$l^{6}-sulfanylidene)thiourea
SMILES: COC1=CC=CC(=C1)NC(=S)N=S(=O)(C)C2=CC=CC=C2
Compound: 1-[2-(1-adamantyl)ethoxy]-3-(4-methyl-1-piperazinyl)-2-propanol
SMILES: CN1CCN(CC1)CC(COCCC23CC4CC(C2)CC(C4)C3)O
Compound: acetic acid (3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f][1]benzopyran-5-yl) ester
SMILES: CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O
Compound: 2-[[3-(2,6-dimethyl-4-morpholinyl)-2-quinoxalinyl]thio]-N-phenylacetamide
SMILES: CC1CN(CC(O1)C)C2=NC3=CC=CC=C3N=C2SCC(=O)NC4=CC=CC=C4
Compound: 2-[[3-(2,6-dimethyl-4-morpholinyl)-2-quinoxalinyl]thio]-N-(2-phenylethyl)acetamide
SMILES: CC1CN(CC(O1)C)C2=NC3=CC=CC=C3N=C2SCC(=O)NCCC4=CC=CC=C4
Compound: 1-(4,5-dimethyl-2-thiazolyl)-5-(2-furanyl)-4-[(7-methoxy-2-benzofuranyl)-oxomethyl]pyrrolidine-2,3-dione
SMILES: CC1=C(SC(=N1)N2C(C(C(=O)C2=O)C(=O)C3=CC4=C(O3)C(=CC=C4)OC)C5=CC=CO5)C
Compound: 3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid
SMILES: COC(CC1=NC2=CC=CC=C2S1)C(=O)O
Compound: 2-[[2-amino-4-(5-hydroxy-2-pyridinyl)-3-methyl-1-oxopentyl]amino]-2-[(2R,3R,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-2-oxolanyl]acetic acid
SMILES: CC(C1=NC=C(C=C1)O)C(C)C(C(=O)NC([C@@H]2[C@@H]([C@@H]([C@@H](O2)N3C=CC(=O)CC3=O)O)O)C(=O)O)N
Compound: N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-methyl-2-pyridinamine
SMILES: CC1=CC(=NC=C1)NC(C2=CC=C(C=C2)Cl)C3=C(NC4=CC=CC=C43)C
Compound: 1-[(2-methoxyphenyl)methyl]-5-oxo-3-pyrrolidinecarboxylic acid
SMILES: COC1=CC=CC=C1CN2CC(CC2=O)C(=O)O
Compound: 9-(2,3-dihydroxy-3-methylbutoxy)-7-furo[3,2-g][1]benzopyranone
SMILES: CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O
Compound: Tagitinin F
SMILES: CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C=C2)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12
Compound: LSM-4477
SMILES: CCCC[C@@H](C)C=C(C)C=C(C)C(=O)NC1=C[C@]([C@H]2C(C1=O)O2)(C=CC=CC=CC(=O)NC3C(=O)CCC3=O)O
Compound: 3-[2-(6,7-dihydroxy-1,2,4a-trimethyl-1-spiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]yl)ethyl]-4-hydroxy-5-methoxy-2-oxolanone
SMILES: CC1CCC2(C(C1(C)CCC3C(C(OC3=O)OC)O)CC(C(C24CO4)O)O)C
Compound: 6-methoxy-1-(3-methoxyprop-1-ynyl)-2-[(5-nitro-2-furanyl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol
SMILES: COCC#CC1C2=CC(=C(C=C2CCN1CC3=CC=C(O3)[N+](=O)[O-])OC)O
Compound: (7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CC(=O)OCC1=C(N2C([C@@H](C2=O)N)SC1)C(=O)O
Compound: 4-[amino(carboxy)methyl]-2-hydroxybenzoic acid
SMILES: C1=CC(=C(C=C1C(C(=O)O)N)O)C(=O)O
Compound: 2-(2-hydroxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one
SMILES: CC(=NN1C(NC2=CC=CC=C2C1=O)C3=CC=CC=C3O)C4=CC=C(C=C4)OC
Compound: 9-[(4aR,6R,7S)-2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(4-chlorophenyl)sulfanylpurin-6-amine
SMILES: CO[C@@H]1[C@@H](O[C@H]2C1OP(=O)(OC2)O)N3C4=C(C(=NC=N4)N)N=C3SC5=CC=C(C=C5)Cl
Compound: (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol
SMILES: C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC)[O-]
Compound: 5-[(2-methylphenoxy)methyl]-3-[(4-methyl-1-piperidinyl)methyl]-2-oxazolidinone
SMILES: CC1CCN(CC1)CN2CC(OC2=O)COC3=CC=CC=C3C
Compound: 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol
SMILES: CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O
Compound: talampicillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12
Compound: N-[4-methyl-1-oxo-1-(1-oxohexan-2-ylamino)pentan-2-yl]carbamic acid (phenylmethyl) ester
SMILES: CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1
Compound: 5-[amino(carboxy)methyl]-4-methyl-2-thiophenecarboxylic acid
SMILES: CC1=C(SC(=C1)C(=O)O)C(C(=O)O)N
Compound: 2-[[[4-[[2-(4-chloro-2-methylphenoxy)-1-oxopropyl]amino]phenyl]-oxomethyl]amino]benzoic acid
SMILES: CC1=C(C=CC(=C1)Cl)OC(C)C(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3C(=O)O
Compound: 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O
Compound: 1-[1-(1-ethyl-3-methyl-4-pyrazolyl)ethyl]-3-(3-nitrophenyl)thiourea
SMILES: CCN1C=C(C(=N1)C)C(C)NC(=S)NC2=CC(=CC=C2)[N+](=O)[O-]
Compound: 4-[oxo(2-oxolanyl)methyl]-N-thiophen-2-yl-1-piperazinecarboxamide
SMILES: C1CC(OC1)C(=O)N2CCN(CC2)C(=O)NC3=CC=CS3
Compound: 5-[2-(1-cyclohexenyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-(2-hydroxy-2-phenylethyl)-1',2-dioxo-3',4'-diphenyl-8'-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]carboxamide
SMILES: C1CCC(=CC1)C#CC2=CC3=C(C=C2)NC(=O)C34C(C5C(=O)OC(C(N5C4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCC(C9=CC=CC=C9)O
Compound: 1-(9-carbazolyl)-3-(8-quinolinyloxy)-2-propanol
SMILES: C1=CC=C2C(=C1)C3=CC=CC=C3N2CC(COC4=CC=CC5=C4N=CC=C5)O
Compound: 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid (4-chlorophenyl) ester
SMILES: C1=CC(=CC=C1OC(=O)CS(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])Cl
Compound: LSM-4497
SMILES: CO[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@@](O2)([C@H]([C@@H]([C@H](O3)C(=O)OC)O)O)O)OC1N4C=NC5=C4N=CN=C5N
Compound: Talatizamine
SMILES: CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14
Compound: 5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-imidazolecarboxamide
SMILES: C1=NC(=C(N1C2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
Compound: LSM-4499
SMILES: CC=CC1C(C(C2=C(O1)C(=C)OC2=O)O)O
Compound: 2-(2-methoxy-2-oxoethyl)-3-oxo-1-piperazinecarboxylic acid tert-butyl ester
SMILES: CC(C)(C)OC(=O)N1CCNC(=O)C1CC(=O)OC
Compound: LSM-4502
SMILES: CCC12CCCN3C1C4(CC3)C(CC2)N(C5=C4C=CC(=C5O)OC)C(=O)C
Compound: 2-amino-8-bromo-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-6-yl)-3H-purin-6-one
SMILES: C1C2C(C(C(O2)N3C4=C(C(=O)N=C(N4)N)N=C3Br)O)OP(=O)(O1)O
Compound: LSM-4504
SMILES: COC1=C(C=CC(=C1)CC2COC(C2COC(=O)C=CC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)O
Compound: 1-(4-chloro-3,5-dimethyl-1-pyrazolyl)-2-(5-methyl-3-nitro-1-pyrazolyl)ethanone
SMILES: CC1=CC(=NN1CC(=O)N2C(=C(C(=N2)C)Cl)C)[N+](=O)[O-]
Compound: 6-chrysenamine
SMILES: C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)N
Compound: 2-[7-(carboxymethoxy)-4-methyl-2-oxo-1-benzopyran-3-yl]acetic acid
SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)O)CC(=O)O
Compound: 2-(1,3-dioxo-2-isoindolyl)acetic acid [3-acetyl-2-methyl-1-(4-methylphenyl)-5-indolyl] ester
SMILES: CC1=CC=C(C=C1)N2C(=C(C3=C2C=CC(=C3)OC(=O)CN4C(=O)C5=CC=CC=C5C4=O)C(=O)C)C
Compound: 2-amino-4-(4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile
SMILES: C1=CC(=CC=C1C=C(C#N)C(=C(C#N)C#N)N)O
Compound: 2-[(8-methyl-2-oxo-4-phenyl-1-benzopyran-7-yl)oxy]acetic acid
SMILES: CC1=C(C=CC2=C1OC(=O)C=C2C3=CC=CC=C3)OCC(=O)O
Compound: 1-[2-(4-methylphenyl)-3-indolizinyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethanone
SMILES: CC1=CC=C(C=C1)C2=C(N3C=CC=CC3=C2)C(=O)CSC4=NN=C(S4)C
Compound: 4-tert-butyl-N-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]benzamide
SMILES: CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(C)(C)C
Compound: N-(2,5-dimethoxyphenyl)sulfonyl-N-(4-methoxyphenyl)cyclohexanecarboxamide
SMILES: COC1=CC=C(C=C1)N(C(=O)C2CCCCC2)S(=O)(=O)C3=C(C=CC(=C3)OC)OC
Compound: 2-[[5-[(4-chlorophenyl)methylidene]-4-oxo-2-thiazolyl]thio]acetic acid ethyl ester
SMILES: CCOC(=O)CSC1=NC(=O)C(=CC2=CC=C(C=C2)Cl)S1
Compound: 4-[[9-(4-hydroxycyclohexyl)-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methyl-4-piperidinyl)benzamide
SMILES: CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(CCC(=O)N4C)C5CCC(CC5)O)OC
Compound: 7-[(1S)-5-oct-2-enylidene-4-oxo-1-cyclopent-2-enyl]-5-heptenoic acid
SMILES: CCCCCC=CC=C1[C@H](C=CC1=O)CC=CCCCC(=O)O
Compound: N-[(2-methoxy-1-naphthalenyl)methyl]-1-(2-pyridinyl)methanamine
SMILES: COC1=C(C2=CC=CC=C2C=C1)CNCC3=CC=CC=N3
Compound: 2-[3-(1H-1,2,4-triazol-5-ylthio)propyl]benzo[de]isoquinoline-1,3-dione
SMILES: C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCSC4=NC=NN4
Compound: Tamaulipin A
SMILES: C\C1=C/[C@@H]2OC(=O)C(=C)[C@H]2CC\C(C)=C\[C@@H](O)C1
Compound: 1,2,3,4,5,6-hexabromocyclohexane
SMILES: BrC1C(Br)C(Br)C(Br)C(Br)C1Br
Compound: N-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]acetamide
SMILES: C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)Br)C4=CC=CC=C4Cl
Compound: N-(4-bromo-3-chlorophenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)thio]acetamide
SMILES: C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC(=C(C=C4)Br)Cl
Compound: SMER 28
SMILES: C=CCNC1=NC=NC2=C1C=C(C=C2)Br
Compound: N-(2,5-dimethoxyphenyl)-4-[(7H-purin-6-ylthio)methyl]benzamide
SMILES: COC1=CC(=C(C=C1)OC)NC(=O)C2=CC=C(C=C2)CSC3=NC=NC4=C3NC=N4
Compound: LSM-4526
SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC=CC2=O
Compound: 1-(2,3-dihydroxy-5-methylphenyl)-2-(2,4,6-trihydroxyphenyl)ethane-1,2-dione
SMILES: CC1=CC(=C(C(=C1)C(=O)C(=O)C2=C(C=C(C=C2O)O)O)O)O
Compound: N-[(5-nitro-2-thiophenyl)methylideneamino]-2-pyridinecarboxamide
SMILES: C1=CC=NC(=C1)C(=O)NN=CC2=CC=C(S2)[N+](=O)[O-]
Compound: 3-(6-nitro-1,3-dioxo-2-benzo[de]isoquinolinyl)propanoic acid
SMILES: C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)CCC(=O)O)[N+](=O)[O-]
Compound: 4-(4-chlorophenyl)sulfonyl-N-(2,4-difluorophenyl)-3-methyl-2-thiophenecarboxamide
SMILES: CC1=C(SC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)C(=O)NC3=C(C=C(C=C3)F)F
Compound: tambulin
SMILES: COc1ccc(cc1)-c1oc2c(OC)c(OC)cc(O)c2c(=O)c1O
Compound: 2-[[5-(2-furanyl)-4-methyl-1,2,4-triazol-3-yl]thio]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILES: CN1C(=NN=C1SCC(=O)N2C3=C(CCCC3)C4=CC=CC=C42)C5=CC=CO5
Compound: N-(methylcarbamoyl)-2-[[4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]acetamide
SMILES: CNC(=O)NC(=O)CSC1=NN=C(N1CC2=CC=CC=C2)C3=CC=NC=C3
Compound: 2-[(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
SMILES: CC1=CC(=C(C(=C1)C)S(=O)(=O)NCC(=O)O)C
Compound: N'-hydroxy-N-(3-pyridinyl)octanediamide
SMILES: C1=CC(=CN=C1)NC(=O)CCCCCCC(=O)NO
Compound: 2-chloro-N-(phenylmethyl)-4-quinazolinamine
SMILES: C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)Cl
Compound: 1-(2,3-dimethyl-6-quinoxalinyl)-3-(3-hydroxypropyl)thiourea
SMILES: CC1=NC2=C(C=C(C=C2)NC(=S)NCCCO)N=C1C
Compound: 2-[(3-carboxy-1-oxopropyl)amino]benzoic acid
SMILES: C1=CC=C(C(=C1)C(=O)O)NC(=O)CCC(=O)O
Compound: 2-(4-bromophenoxy)-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
SMILES: CC1=C(C=CC=C1NC(=O)COC2=CC=C(C=C2)Br)C3=NC4=C(O3)C=CC(=C4)Cl
Compound: 1,4-bis(thiophen-2-ylsulfonyl)piperazine
SMILES: C1CN(CCN1S(=O)(=O)C2=CC=CS2)S(=O)(=O)C3=CC=CS3
Compound: 2-ethyl-N-[1-[2-(1-piperidinyl)ethyl]-2-benzimidazolyl]-3-pyrazolecarboxamide
SMILES: CCN1C(=CC=N1)C(=O)NC2=NC3=CC=CC=C3N2CCN4CCCCC4
Compound: 3-[(3,5-dibromo-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-2-methylbenzoic acid
SMILES: CC1=C(C=CC=C1NC=C2C=C(C=C(C2=O)Br)Br)C(=O)O
Compound: 2-(1,3-benzothiazol-2-ylthio)-N-(4-methylphenyl)sulfonylacetamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)CSC2=NC3=CC=CC=C3S2
Compound: (4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid methyl ester
SMILES: CC1=C([C@@H](C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC
Compound: 1-(3-acetylphenyl)-3-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]-3-pyrazolyl]urea
SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)NC2=NN(C=C2Br)CC3=C(C=CC=C3Cl)F
Compound: 5-ethyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILES: CCC1=C(NC(=S)C(=C1C)C#N)C
Compound: N-(4-bromo-3-chlorophenyl)-2-[(4-oxo-1H-quinazolin-2-yl)thio]acetamide
SMILES: C1=CC=C2C(=C1)C(=O)N=C(N2)SCC(=O)NC3=CC(=C(C=C3)Br)Cl
Compound: (3S,3'S,4'R,6'S,8'R,8'aR)-8'-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-oxomethyl]-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILES: COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)NC(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCC%10=CC(=C(C=C%10C9)OC)OC
Compound: LSM-4550
SMILES: C1=CC=C(C=C1)CCNC2=C3C4=CC=CC=C4C(=O)C5=C3C(=CC=C5)NC2=O
Compound: 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[2-methoxyethoxy(oxo)methyl]-1,2'-dioxo-8-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3,4-diphenyl-5'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]prop-2-ynyl]propanedioic acid dimethyl ester
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCC(C(=O)OC)C(=O)OC)[C@@]3(C1=O)[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCN(CC8)C9=NC=CC=N9
Compound: 1-[(2-methoxyphenyl)methyl]-4-(3-pyridinylmethyl)piperazine
SMILES: COC1=CC=CC=C1CN2CCN(CC2)CC3=CN=CC=C3
Compound: tamoxifen citrate
SMILES: [H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1
Compound: 2-ethoxybenzoic acid [5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-3-pyrazolyl] ester
SMILES: CCOC1=CC=CC=C1C(=O)OC2=C(C(=NN2C3=CC=CC=C3)C)S(=O)(=O)C4=CC=C(C=C4)C
Compound: 5-(1H-indol-3-ylmethylidene)-1-(1-naphthalenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILES: C1=CC=C2C(=C1)C=CC=C2N3C(=O)C(=CC4=CNC5=CC=CC=C54)C(=O)NC3=S
Compound: N-[4-(methanesulfonamido)phenyl]acetamide
SMILES: CC(=O)NC1=CC=C(C=C1)NS(=O)(=O)C
Compound: 3-[(4-ethoxycarbonyl-4-phenyl-1-piperidinyl)methyl]benzoic acid
SMILES: CCOC(=O)C1(CCN(CC1)CC2=CC=CC(=C2)C(=O)O)C3=CC=CC=C3
Compound: N-[1-[(2,6-dimethylanilino)-oxomethyl]cyclopentyl]-N-(phenylmethyl)-4-(1-tetrazolyl)benzamide
SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2(CCCC2)N(CC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)N5C=NN=N5
Compound: (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILES: C1CN(CCN1C2=NC=CC=N2)C(=O)[C@H]3[C@@H]4C(=O)O[C@H]([C@H](N4[C@H]([C@@]35C6=CC=CC=C6NC5=O)C7=CC=CC=C7OCCO)C8=CC=CC=C8)C9=CC=CC=C9
Compound: 4-[(5-bromo-8-quinolinyl)amino]-4-oxobutanoic acid
SMILES: C1=CC2=C(C=CC(=C2N=C1)NC(=O)CCC(=O)O)Br
Compound: 2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylthio]-4,6-dimethyl-3-pyridinecarbonitrile
SMILES: CC1=CC(=NC(=C1C#N)SCCS(=O)(=O)C2=NC3=CC=CC=C3S2)C
Compound: LSM-4563
SMILES: CCC1=C2COC(CC2=C3C(=C(OC3=N1)C(=O)C4=CC=CC=C4)N)(C)C
Compound: 5-[3-(dimethylamino)propylamino]-2-(2-fluorophenyl)-4-oxazolecarbonitrile
SMILES: CN(C)CCCNC1=C(N=C(O1)C2=CC=CC=C2F)C#N
Compound: tamsulosin
SMILES: C=1C=C(OCCN[C@@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC
Compound: 2-[[2-(3-nitrophenyl)-2-oxoethyl]thio]-3-pyridinecarboxylic acid
SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CSC2=C(C=CC=N2)C(=O)O
Compound: 5-fluoro-N-[(3R)-1-(1H-indol-5-ylmethyl)-3-pyrrolidinyl]-2-methylbenzenesulfonamide
SMILES: CC1=C(C=C(C=C1)F)S(=O)(=O)N[C@@H]2CCN(C2)CC3=CC4=C(C=C3)NC=C4
Compound: 3-methoxy-2-(4-methoxyphenyl)-1-benzopyran-4-one
SMILES: COC1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)OC
Compound: 2-[[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]thio]acetic acid
SMILES: C1CN(CCN(C1)C(=O)CSCC(=O)O)C2=NC=C(C=C2)C(F)(F)F
Compound: 3-pyridin-4-yl-1H-indole
SMILES: C1=CC=C2C(=C1)C(=CN2)C3=CC=NC=C3
Compound: 8,10-dimethyl-4-(2-methylphenyl)-1,3-dihydropyrido[2,3]thieno[2,4-d][1,4]diazepine-2,5-dione
SMILES: CC1=CC=CC=C1N2CC(=O)NC3=C(C2=O)SC4=C3C(=CC(=N4)C)C
Compound: 6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-[1-(phenylmethyl)-4-piperidinyl]-4-quinazolinamine
SMILES: CN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)CC5=CC=CC=C5)OC)OC
Compound: 5-bromo-N-[[(3-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]-3-pyridinecarboxamide
SMILES: CC1=C(N=CC=C1)NC(=S)NC(=O)C2=CC(=CN=C2)Br
Compound: (1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](C[C@@H](C3=C)O)O)C
Compound: 9-bromo-6-[(3,4-dimethoxyphenyl)methyl]indolo[3,2-b]quinoxaline
SMILES: COC1=C(C=C(C=C1)CN2C3=C(C=C(C=C3)Br)C4=NC5=CC=CC=C5N=C42)OC
Compound: tamsulosin hydrochloride
SMILES: C=1C=C(OCCN[C@@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC.Cl
Compound: 6,11-dioxo-12-naphtho[2,3-b]indolizinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C2C=CC=CN2C3=C1C(=O)C4=CC=CC=C4C3=O
Compound: LSM-4576
SMILES: CC1=CCC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C
Compound: N-[2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenyl-2-benzimidazol-3-iumyl]ethenyl]-N-methylaniline
SMILES: CC[N+]1=C(N(C2=C1C=C(C=C2)C3=NC4=CC=CC=C4S3)C5=CC=CC=C5)C=CN(C)C6=CC=CC=C6
Compound: [1-(4-hydroxyphenoxy)-1-phosphonoethyl]phosphonic acid
SMILES: CC(OC1=CC=C(C=C1)O)(P(=O)(O)O)P(=O)(O)O
Compound: 3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenyl-2-pyrrolone
SMILES: C1=CC=C(C=C1)C2=CC(=CC3=CC=C(C=C3)Br)C(=O)N2C4=CC=CC=C4O
Compound: (3R,3'R,4'S,6'R,8'S,8'aS)-8'-[1-azocanyl(oxo)methyl]-5-[2-(1-cyclohexenyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILES: C1CCCN(CCC1)C(=O)[C@@H]2[C@H]3C(=O)O[C@@H]([C@@H](N3[C@@H]([C@]24C5=C(C=CC(=C5)C#CC6=CCCCC6)NC4=O)C7=CC=C(C=C7)OCCO)C8=CC=CC=C8)C9=CC=CC=C9
Compound: 2-(4-chlorophenoxy)-N-[[4-(3-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide
SMILES: C1=CC(=CC(=C1)Cl)N2C(=NNC2=S)CNC(=O)COC3=CC=C(C=C3)Cl
Compound: 2-[1-(2,6-dioxocyclohexyl)-3-phenylprop-2-ynyl]cyclohexane-1,3-dione
SMILES: C1CC(=O)C(C(=O)C1)C(C#CC2=CC=CC=C2)C3C(=O)CCCC3=O
Compound: 3-[2-(4-chlorophenyl)-2-oxoethoxy]-1-hydroxy-9-xanthenone
SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=C(C=C3O2)OCC(=O)C4=CC=C(C=C4)Cl)O
Compound: 4-[(2S)-2-hydroxy-3-methyl-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]butoxy]-7-furo[3,2-g][1]benzopyranone
SMILES: CC(C)([C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Compound: tangeretin
SMILES: COc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1
Compound: 2-[(4-fluoro-3-methylphenyl)sulfonylamino]acetic acid
SMILES: CC1=C(C=CC(=C1)S(=O)(=O)NCC(=O)O)F
Compound: 2-(2,4-dichlorophenoxy)-N-(4-methyl-2-nitrophenyl)acetamide
SMILES: CC1=CC(=C(C=C1)NC(=O)COC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]
Compound: 4-(3,5-dimethyl-4-nitro-1-pyrazolyl)butanoic acid
SMILES: CC1=C(C(=NN1CCCC(=O)O)C)[N+](=O)[O-]
Compound: 2-(1-amino-1-imino-2-methylpropan-2-yl)azo-2-methylpropanimidamide
SMILES: CC(C)(C(=N)N)N=NC(C)(C)C(=N)N
Compound: 2-[[5-(5-bromo-2-benzofuranyl)-4-methyl-1,2,4-triazol-3-yl]thio]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILES: CN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)Cl)OC)C3=CC4=C(O3)C=CC(=C4)Br
Compound: 3,6-dimethoxy-2-phenyl-1-benzopyran-4-one
SMILES: COC1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC=CC=C3
Compound: N-[2-(2-phenylphenoxy)ethyl]-2-furancarboxamide
SMILES: C1=CC=C(C=C1)C2=CC=CC=C2OCCNC(=O)C3=CC=CO3
Compound: 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[[[(2R)-2-hydroxy-2-phenylethyl]amino]-oxomethyl]-1',2-dioxo-3',4'-diphenyl-5-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]yl]prop-2-ynyl]propanedioic acid dimethyl ester
SMILES: COC(=O)C(CC#CC1=CC2=C(C=C1)NC(=O)[C@]23[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NC[C@@H](C8=CC=CC=C8)O)C(=O)OC
Compound: 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILES: COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC=CC(=C4)C(F)(F)F
Compound: 3-[2-(2-naphthalenylsulfonyl)-1-oxoethyl]-1-benzopyran-2-one
SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)CC(=O)C3=CC4=CC=CC=C4OC3=O
Compound: taraxasterol
SMILES: C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CCC1=C
Compound: 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one
SMILES: C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O
Compound: 6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(C(=O)NC(=C1)C2=CC=C(C=C2)Cl)C#N
Compound: 9-[2-(1H-benzimidazol-2-yl)ethyl]carbazole
SMILES: C1=CC=C2C(=C1)C3=CC=CC=C3N2CCC4=NC5=CC=CC=C5N4
Compound: 5,6-dimethyl-2-[2-(1-pyrrolidinyl)ethylthio]-1H-benzimidazole
SMILES: CC1=CC2=C(C=C1C)N=C(N2)SCCN3CCCC3
Compound: (2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: CC(C)(C)[C@H]1C[C@H](OC(=C1)C(=O)O)OCC2=CC=C(C=C2)CO
Compound: 3-[6,6-dimethyl-3-(methylthio)-4-oxo-5,7-dihydro-2-benzothiophen-1-yl]-N-phenyl-1-pyrazolecarboxamide
SMILES: CC1(CC2=C(SC(=C2C(=O)C1)SC)C3=NN(C=C3)C(=O)NC4=CC=CC=C4)C
Compound: 4-[[[3-[[[3,5-bis[(3,4-disulfoanilino)-oxomethyl]anilino]-oxomethyl]amino]-5-[(3,4-disulfoanilino)-oxomethyl]phenyl]-oxomethyl]amino]benzene-1,2-disulfonic acid
SMILES: C1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C(=O)NC4=CC(=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)C(=O)NC5=CC(=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)C(=O)NC6=CC(=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
Compound: acetic acid [2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] ester
SMILES: CC(=O)NC1=NC(=NC(=N1)C2=CC=CC=C2OC(=O)C)C3=CC=CC=C3
Compound: 2-(1H-benzimidazol-2-ylthio)acetic acid methyl ester
SMILES: COC(=O)CSC1=NC2=CC=CC=C2N1
Compound: 2-(1,3-benzoxazol-2-ylthio)-N-(2-methoxyphenyl)acetamide
SMILES: COC1=CC=CC=C1NC(=O)CSC2=NC3=CC=CC=C3O2
Compound: taraxerol
SMILES: [H][C@@]12CC[C@@]3(C)C4=CC[C@@]5(C)CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C
Compound: 4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)methyl]-2-thiazolamine
SMILES: C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC4=CSC(=N4)N
Compound: 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(2-methoxyanilino)-4-thiazolone
SMILES: COC1=CC=CC=C1NC2=NC(=O)C(=CC3=CC(=C(C=C3)O)OC)S2
Compound: (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxo-1-benzopyran-3-yl)-3,4-dihydro-2H-pyran-6-carboxylic acid prop-2-enyl ester
SMILES: C=CCOC(=O)C1=C[C@@H](C[C@@H](O1)OCC2=CC=C(C=C2)CO)C3=COC4=CC=CC=C4C3=O
Compound: 3-[2-(1-adamantyl)ethylsulfamoyl]-N-phenylbenzamide
SMILES: C1C2CC3(CC1CC(C3)C2)CCNS(=O)(=O)C4=CC=CC(=C4)C(=O)NC5=CC=CC=C5
Compound: 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-5-benzotriazolyl]acetamide
SMILES: CC1=CC=C(C=C1)N2N=C3C=CC(=CC3=N2)NC(=O)COC4=CC=CC=C4C
Compound: 5-(phenylmethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILES: C1=CC=C(C=C1)CN2C3=CC=CC=C3C4=NNC(=S)N=C42
Compound: 6-methoxy-2-(2-methoxyphenyl)-1-benzopyran-4-one
SMILES: COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3OC
Compound: N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-phenoxyacetamide
SMILES: CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3O2)NC(=O)COC4=CC=CC=C4
Compound: 2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetic acid
SMILES: CS(=O)(=O)N(CC(=O)O)C1=CC=C(C=C1)C23CC4CC(C2)CC(C4)C3
Compound: 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-8'-[oxo-(prop-2-enylamino)methyl]-3',4'-diphenyl-5-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]yl]prop-2-ynyl]propanedioic acid dimethyl ester
SMILES: COC(=O)C(CC#CC1=CC2=C(C=C1)NC(=O)[C@]23[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NCC=C)C(=O)OC
Compound: Tarennoside
SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C(C=O)[C@H]3CC=C(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 2-methyl-5-[(2-methyl-4-quinolinyl)thio]-1,3,4-thiadiazole
SMILES: CC1=NC2=CC=CC=C2C(=C1)SC3=NN=C(S3)C
Compound: 4-[(1,3-dioxo-5-benzo[de]isoquinolinyl)sulfonylamino]benzoic acid
SMILES: C1=CC2=CC(=CC3=C2C(=C1)C(=O)NC3=O)S(=O)(=O)NC4=CC=C(C=C4)C(=O)O
Compound: N-[3-[2-(1-cyclohexenyl)ethylamino]-2-quinoxalinyl]benzenesulfonamide
SMILES: C1CCC(=CC1)CCNC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C4=CC=CC=C4
Compound: 5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazinan-4-one
SMILES: CN(C)C1=CC=C(C=C1)C=C2CSC(=S)NC2=O
Compound: 2-[[6-[(3-bromo-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-1,3-benzothiazol-2-yl]thio]-N-phenylacetamide
SMILES: C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(S2)C=C(C=C3)NC=C4C=C(C=CC4=O)Br
Compound: (2R,3R,4R,5S,6R)-5-[[(2R,3R,4R,5S,6R)-5-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]-2-oxanyl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
Compound: 5-bromo-2-[[2-(4-tert-butylphenoxy)-1-oxoethyl]amino]benzoic acid methyl ester
SMILES: CC(C)(C)C1=CC=C(C=C1)OCC(=O)NC2=C(C=C(C=C2)Br)C(=O)OC
Compound: N-(2-methyl-1,3-dioxo-5-isoindolyl)-1-naphthalenecarboxamide
SMILES: CN1C(=O)C2=C(C1=O)C=C(C=C2)NC(=O)C3=CC=CC4=CC=CC=C43
Compound: trimethyl-[(5-methyl-2-furanyl)methyl]ammonium
SMILES: CC1=CC=C(O1)C[N+](C)(C)C
Compound: N-(3-bromophenyl)-2-[[5-(7-methoxy-2-benzofuranyl)-4-methyl-1,2,4-triazol-3-yl]thio]acetamide
SMILES: CN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)Br)C3=CC4=C(O3)C(=CC=C4)OC
Compound: LSM-4638
SMILES: C1CCC(CC1)NC2=C3C4=C(C5=CC=CC=C5C3=O)ON=C4C(=C2)Cl
Compound: 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILES: C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC(=O)NC4=CC=CC(=C4)C(F)(F)F
Compound: 4-(4-butylcyclohexyl)benzoic acid
SMILES: CCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)O
Compound: N-(3-anilino-2-quinoxalinyl)-4-ethoxybenzenesulfonamide
SMILES: CCOC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC=CC=C4
Compound: N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-2-(2-nitrophenoxy)acetamide
SMILES: CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3N2)NC(=O)COC4=CC=CC=C4[N+](=O)[O-]
Compound: 1-(4-chloro-2,5-dimethoxyphenyl)sulfonylbenzotriazole
SMILES: COC1=CC(=C(C=C1Cl)OC)S(=O)(=O)N2C3=CC=CC=C3N=N2
Compound: 4-[2-[[1-(phenylmethyl)-2-benzimidazolyl]thio]ethyl]morpholine
SMILES: C1COCCN1CCSC2=NC3=CC=CC=C3N2CC4=CC=CC=C4
Compound: N'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-1-adamantanecarbohydrazide
SMILES: C1C2CC3(CC1CC(C3)C2)C(=O)NNS(=O)(=O)C4=C(C(=C(C=C4F)F)Cl)F
Compound: 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thio]propanoic acid ethyl ester
SMILES: CCOC(=O)CCSC1=NNC(=S)S1
Compound: tartrazine
SMILES: [Na+].[Na+].[Na+].[O-]C(=O)C1=NN(C(=O)C1\N=N\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O
Compound: 2-chloro-N,N-dipropylquinazolin-4-amine
SMILES: CCCN(CCC)C1=NC(=NC2=CC=CC=C21)Cl
Compound: 4-(3-methylanilino)-4-oxobutanoic acid
SMILES: CC1=CC(=CC=C1)NC(=O)CCC(=O)O
Compound: N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide
SMILES: C1=CC=C(C(=C1)C2=NC3=C(O2)C=CC(=C3)NC(=O)COC4=CC=C(C=C4)[N+](=O)[O-])Cl
Compound: N'-cyclopentyl-N'-(2-furanylmethyl)propane-1,3-diamine
SMILES: C1CCC(C1)N(CCCN)CC2=CC=CO2
Compound: (2R)-5-hydroxy-7-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: COC1=CC(=C2C(=O)C[C@@H](OC2=C1)C3=CC=CC=C3)O
Compound: 2-(2,4-dimethylphenoxy)-N-[(5-ethyl-2-hydroxyanilino)-sulfanylidenemethyl]acetamide
SMILES: CCC1=CC(=C(C=C1)O)NC(=S)NC(=O)COC2=C(C=C(C=C2)C)C
Compound: N-(1-cyanocyclohexyl)-2-oxo-1-benzopyran-3-carboxamide
SMILES: C1CCC(CC1)(C#N)NC(=O)C2=CC3=CC=CC=C3OC2=O
Compound: 10H-phenoxazine
SMILES: N1C2=CC=CC=C2OC2=CC=CC=C12
Compound: 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoic acid ethyl ester
SMILES: CCOC(=O)CCC1=NNC(=O)NC1=O
Compound: 2-(3,5-dichlorophenyl)-5-(methylthio)-1,2,4-triazol-3-amine
SMILES: CSC1=NN(C(=N1)N)C2=CC(=CC(=C2)Cl)Cl
Compound: 3-methylbutanoic acid [(2R,3S,6S,7R,8R)-3-[[(3-formamido-2-hydroxyphenyl)-oxomethyl]amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] ester
SMILES: CCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C
Compound: 3-[3-(phenylthio)-1H-indol-2-yl]propanoic acid methyl ester
SMILES: COC(=O)CCC1=C(C2=CC=CC=C2N1)SC3=CC=CC=C3
Compound: 3-amino-4-[[(4-aminophenyl)-oxomethyl]amino]benzoic acid
SMILES: C1=CC(=CC=C1C(=O)NC2=C(C=C(C=C2)C(=O)O)N)N
Compound: N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-2-propenamide
SMILES: C1=CC=C2C(=C1)C(=CN2)CCN(CCO)CC3=CC=C(C=C3)C=CC(=O)NO
Compound: 5-(diethylsulfamoyl)-3-hydroxy-2-naphthalenecarboxylic acid
SMILES: CCN(CC)S(=O)(=O)C1=CC=CC2=CC(=C(C=C21)O)C(=O)O
Compound: (2S)-4-amino-2-[[2-(2,4-dihydroxyphenyl)-1-oxoethyl]amino]-4-oxobutanoic acid
SMILES: C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)O
Compound: 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-1'-[2-methoxyethoxy(oxo)methyl]-1,2'-dioxo-8-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3,4-diphenyl-5'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]prop-2-ynyl]propanedioic acid dimethyl ester
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCC(C(=O)OC)C(=O)OC)[C@@]3(C1=O)[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCN(CC8)C9=NC=CC=N9
Compound: 2-[(6-methoxy-4-methyl-2-quinazolinyl)amino]-6-methyl-5-(3-methylbutyl)-1H-pyrimidin-4-one
SMILES: CC1=C(C(=O)N=C(N1)NC2=NC3=C(C=C(C=C3)OC)C(=N2)C)CCC(C)C
Compound: 4-(1,3-dioxo-2-isoindolyl)-N-(2-hydroxyethyl)benzamide
SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)NCCO
Compound: 2-amino-1-cyclohexyl-3-pyrrolo[3,2-b]quinoxalinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(N(C2=NC3=CC=CC=C3N=C12)C4CCCCC4)N
Compound: taurochenodeoxycholate
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O
Compound: N-(4-bromophenyl)sulfonyl-2-chloro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
SMILES: C1=CC=C(C(=C1)C(=O)N(C2=CC3=C(C=C2)OC(=O)S3)S(=O)(=O)C4=CC=C(C=C4)Br)Cl
Compound: 7-hydroxy-2-(2-hydroxyphenyl)-1-benzopyran-4-one
SMILES: C1=CC=C(C(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)O
Compound: N-[3-(3H-1,3-benzoxazol-2-ylidene)-4-oxo-1-cyclohexa-1,5-dienyl]-2-(4-chlorophenoxy)acetamide
SMILES: C1=CC=C2C(=C1)NC(=C3C=C(C=CC3=O)NC(=O)COC4=CC=C(C=C4)Cl)O2
Compound: 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)Cl)NC2=O)C
Compound: N-cycloheptyl-3-[3,4-dihydro-2H-quinolin-1-yl(oxo)methyl]benzenesulfonamide
SMILES: C1CCCC(CC1)NS(=O)(=O)C2=CC=CC(=C2)C(=O)N3CCCC4=CC=CC=C43
Compound: 4-[2-(9-methyl-6-indolo[3,2-b]quinoxalinyl)ethyl]morpholine
SMILES: CC1=CC2=C(C=C1)N(C3=NC4=CC=CC=C4N=C23)CCN5CCOCC5
Compound: 2-[[[[(4-methoxy-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(SC2=C1CCC2)NC(=S)NC(=O)C3=CC(=C(C=C3)OC)[N+](=O)[O-]
Compound: 4-[2-[[8-fluoro-5-(phenylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]thio]ethyl]morpholine
SMILES: C1COCCN1CCSC2=NC3=C(C4=C(N3CC5=CC=CC=C5)C=CC(=C4)F)N=N2
Compound: 4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-benzofuranone
SMILES: COC1=CC(=CC(=C1O)OC)C=C2C(=O)C3=C(C=C(C=C3O2)O)O
Compound: 2-[(4-methoxyphenyl)sulfonyl-methylamino]acetic acid
SMILES: CN(CC(=O)O)S(=O)(=O)C1=CC=C(C=C1)OC
Compound: 2-[4-(1,3-benzothiazol-2-yl)-2-bromo-6-methoxyphenoxy]acetic acid
SMILES: COC1=C(C(=CC(=C1)C2=NC3=CC=CC=C3S2)Br)OCC(=O)O
Compound: 2-[(2-amino-4,5-dimethyl-3-furanyl)sulfonyl]-3-(3,5-dichlorophenyl)-2-propenenitrile
SMILES: CC1=C(OC(=C1S(=O)(=O)C(=CC2=CC(=CC(=C2)Cl)Cl)C#N)N)C
Compound: 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[2-methoxyethoxy(oxo)methyl]-1,2'-dioxo-8-[oxo-(prop-2-enylamino)methyl]-3,4-diphenyl-5'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]prop-2-ynyl]propanedioic acid dimethyl ester
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCC(C(=O)OC)C(=O)OC)[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NCC=C
Compound: 2-(9-ethyl-6-indolo[3,2-b]quinoxalinyl)acetic acid methyl ester
SMILES: CCC1=CC2=C(C=C1)N(C3=NC4=CC=CC=C4N=C23)CC(=O)OC
Compound: 1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloro-1-pyrazolyl)ethyl]thiourea
SMILES: COC1=C(C=C(C=C1)Cl)NC(=S)NCCN2C=C(C=N2)Cl
Compound: 5-methyl-3-[2-(1-piperidinyl)ethylthio]-[1,2,4]triazino[5,6-b]indole
SMILES: CN1C2=CC=CC=C2C3=C1N=C(N=N3)SCCN4CCCCC4
Compound: 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[2-(2-hydroxyethoxy)phenyl]-1'-[2-methoxyethoxy(oxo)methyl]-1,2'-dioxo-8-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3,4-diphenyl-5'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]prop-2-ynyl]propanedioic acid dimethyl ester
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCC(C(=O)OC)C(=O)OC)[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCN(CC8)C9=NC=CC=N9
Compound: 3-[(4-methylanilino)methyl]-1,3-benzoxazol-2-one
SMILES: CC1=CC=C(C=C1)NCN2C3=CC=CC=C3OC2=O
Compound: 2-[(6-ethyl-4-methyl-2-quinazolinyl)amino]-1H-quinazolin-4-one
SMILES: CCC1=CC2=C(C=C1)N=C(N=C2C)NC3=NC(=O)C4=CC=CC=C4N3
Compound: 6-[[(6-methyl-9-indolo[3,2-b]quinoxalinyl)amino]methylidene]-1-cyclohexa-2,4-dienone
SMILES: CN1C2=C(C=C(C=C2)NC=C3C=CC=CC3=O)C4=NC5=CC=CC=C5N=C41
Compound: (3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enyl-8'-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]carboxamide
SMILES: C=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@H]([C@H](N2[C@H]([C@@]13C4=C(C=CC(=C4)C#CCNC(=O)N)NC3=O)C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7
Compound: 2-oxo-N-(3-pyridinylmethyl)-1-benzopyran-3-carboxamide
SMILES: C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)NCC3=CN=CC=C3
Compound: 3-(1H-benzimidazol-2-yl)-6-methoxy-1-benzopyran-2-imine
SMILES: COC1=CC2=C(C=C1)OC(=N)C(=C2)C3=NC4=CC=CC=C4N3
Compound: 5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=NNC(=S)NC1=O
Compound: 4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid
SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C(CC3=CC=CS3)C(=O)O
Compound: 4-amino-3-(2-furanyl)thieno[2,3-b]thiophene-2,5-dicarbonitrile
SMILES: C1=COC(=C1)C2=C(SC3=C2C(=C(S3)C#N)N)C#N
Compound: N-(2-furanylmethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
SMILES: C1CCC2=C(C1)C3=C(S2)N=NN(C3=O)CC(=O)NCC4=CC=CO4
Compound: 2,2-dimethylpropanoic acid [[1-[bis[(2,2-dimethyl-1-oxopropoxy)methoxy]phosphoryl]-1-(4-hydroxyphenoxy)ethyl]-[(2,2-dimethyl-1-oxopropoxy)methoxy]phosphoryl]oxymethyl ester
SMILES: CC(C)(C)C(=O)OCOP(=O)(C(C)(OC1=CC=C(C=C1)O)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
Compound: 1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]thiourea
SMILES: COC1=C(C=C(C=C1)Cl)NC(=S)NCCCN2CCCC2=O
Compound: 1-(3-hydroxy-2-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILES: COC1=C(C=C(C=C1)C=CC(=O)CC(=O)C=CC2=C(C(=CC=C2)O)OC)O
Compound: taurodeoxycholic acid
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
Compound: 4-chloro-N-[4-hydroxy-3-(8-quinolinylthio)-1-naphthalenyl]benzenesulfonamide
SMILES: C1=CC=C2C(=C1)C(=CC(=C2O)SC3=CC=CC4=C3N=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl
Compound: (3R,4S,6R,7R,8S,8aS)-8-[(1,3-benzothiazol-2-ylamino)-oxomethyl]-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]carboxylic acid 2-methoxyethyl ester
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCCO)[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=C(C=C5)O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NC8=NC9=CC=CC=C9S8
Compound: 2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-1-(4-fluorophenyl)ethanone
SMILES: C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC=C(C=C3)F)C4=CC(=CC=C4)Br
Compound: LSM-4709
SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(=CC3=CC4=CC=CC=C4C=C3)C#N
Compound: 4-(2-chloro-10-phenoxazinyl)-N,N-diethyl-1-butanamine
SMILES: CCN(CC)CCCCN1C2=CC=CC=C2OC3=C1C=C(C=C3)Cl
Compound: (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]carboxamide
SMILES: C1=CC=C(C=C1)[C@H]2[C@H](OC(=O)[C@H]3N2[C@@H]([C@@]4([C@@H]3C(=O)N)C5=CC=CC=C5NC4=O)C6=CC=C(C=C6)OCCO)C7=CC=CC=C7
Compound: N-[2-[(1-methyl-5-tetrazolyl)thio]ethyl]-3-phenyl-2-propen-1-amine
SMILES: CN1C(=NN=N1)SCCNCC=CC2=CC=CC=C2
Compound: 2-[[anilino(sulfanylidene)methyl]amino]-4,5,6,7-tetrahydro-3H-indene-1-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(CC2=C1CCCC2)NC(=S)NC3=CC=CC=C3
Compound: 5-ethyl-3-(5-oxo-2-sulfanylidene-4-imidazolidinylidene)-1H-indol-2-one
SMILES: CCC1=CC2=C(C=C1)NC(=O)C2=C3C(=O)NC(=S)N3
Compound: 4-[2-(2-phenyl-4-imidazo[1,2-a]benzimidazolyl)ethyl]morpholine
SMILES: C1COCCN1CCN2C3=CC=CC=C3N4C2=NC(=C4)C5=CC=CC=C5
Compound: 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-8'-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3',4'-diphenyl-5-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]yl]prop-2-ynyl]propanedioic acid dimethyl ester
SMILES: COC(=O)C(CC#CC1=CC2=C(C=C1)NC(=O)[C@@]23[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCN(CC8)C9=NC=CC=N9)C(=O)OC
Compound: (3S,4R,5S)-5-methyl-2,3-diphenyl-4-isoxazolidinecarboxylic acid
SMILES: C[C@H]1[C@@H]([C@H](N(O1)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O
Compound: N-[[(4-methyl-1,2-dihydroisoquinolin-3-yl)amino]-sulfanylidenemethyl]benzamide
SMILES: CC1=C(NCC2=CC=CC=C12)NC(=S)NC(=O)C3=CC=CC=C3
Compound: (3S,3'S,4'R,5'S)-7-bromo-5'-[2-[4-(2-hydroxyethyl)-1-triazolyl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethyl-2-spiro[indole-3,2'-oxolane]one
SMILES: C[C@@H]1[C@H]([C@@H](O[C@]12C3=CC(=CC(=C3N(C2=O)C)Br)C)CCN4C=C(N=N4)CCO)[Si](C)(C)C5=CC=C(C=C5)OC
Compound: trimethyl-[2-methyl-4-[oxo(1-piperidinyl)methoxy]-5-propan-2-ylphenyl]ammonium
SMILES: CC1=C(C=C(C(=C1)OC(=O)N2CCCCC2)C(C)C)[N+](C)(C)C
Compound: 2-(1H-indol-3-ylthio)acetic acid
SMILES: C1=CC=C2C(=C1)C(=CN2)SCC(=O)O
Compound: N-(2,4-dimethylphenyl)sulfonyl-2-(1-naphthalenyloxy)acetamide
SMILES: CC1=CC(=C(C=C1)S(=O)(=O)NC(=O)COC2=CC=CC3=CC=CC=C32)C
Compound: 4-[2-(2,5-dichloroanilino)-2-oxoethoxy]-N-(2-methoxy-5-methylphenyl)benzamide
SMILES: CC1=CC(=C(C=C1)OC)NC(=O)C2=CC=C(C=C2)OCC(=O)NC3=C(C=CC(=C3)Cl)Cl
Compound: 3-chloro-N-[3-[(2-furanylmethylamino)-oxomethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide
SMILES: C1CC2=C(C1)SC(=C2C(=O)NCC3=CC=CO3)NC(=O)C4=C(C5=CC=CC=C5S4)Cl
Compound: (2S)-2-[[[4-[[(2R)-2-amino-3-mercaptopropyl]amino]-2-phenylphenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid
SMILES: CSCC[C@@H](C(=O)O)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC=C2
Compound: 3-[2-(1-piperidinyl)ethylthio]-5H-[1,2,4]triazino[5,6-b]indole
SMILES: C1CCN(CC1)CCSC2=NC3=C(C4=CC=CC=C4N3)N=N2
Compound: 2,5-dimethoxybenzenesulfonic acid (1,3-dioxo-2-isoindolyl) ester
SMILES: COC1=CC(=C(C=C1)OC)S(=O)(=O)ON2C(=O)C3=CC=CC=C3C2=O
Compound: 4-(3-fluoroanilino)-4-oxobutanoic acid
SMILES: C1=CC(=CC(=C1)F)NC(=O)CCC(=O)O
Compound: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methoxybenzamide
SMILES: COC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O
Compound: (3S,3'S,4'R,6'S,8'R,8'aR)-8'-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-oxomethyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILES: COC1=C(C=C2CN(CCC2=C1)C(=O)[C@H]3[C@@H]4C(=O)O[C@H]([C@H](N4[C@H]([C@@]35C6=CC=CC=C6NC5=O)C7=CC=C(C=C7)O)C8=CC=CC=C8)C9=CC=CC=C9)OC
Compound: N-tert-butyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1-piperazinecarboxamide
SMILES: CC(C)(C)NC(=O)N1CCN(CC1)C2=C(C=CC=N2)C(F)(F)F
Compound: 3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)-2-naphthalenecarboxamide
SMILES: CC(C)(C)NC(=O)COC1=CC2=CC=CC=C2C=C1C(=O)NC3=CC(=C(C=C3OC)Cl)OC
Compound: 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetic acid
SMILES: CN(C1=CC=C(C=C1)OCC(=O)O)S(=O)(=O)C2=CC=C(C=C2)F
Compound: 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid
SMILES: CCOC1=C(C=C(C(=C1)CO)Br)OCC(=O)O
Compound: 2-(1H-benzimidazol-2-yl)-1,3-benzothiazole
SMILES: C1=CC=C2C(=C1)NC(=N2)C3=NC4=CC=CC=C4S3
Compound: 1-(4,6-dimethoxy-2-pyrimidinyl)-3-(2-methoxyethyl)thiourea
SMILES: COCCNC(=S)NC1=NC(=CC(=N1)OC)OC
Compound: 2-[(3-oxo-3-phenylprop-1-enyl)thio]-6-thiophen-2-yl-4-(trifluoromethyl)-3-pyridinecarbonitrile
SMILES: C1=CC=C(C=C1)C(=O)C=CSC2=C(C(=CC(=N2)C3=CC=CS3)C(F)(F)F)C#N
Compound: 3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonyl-2-propenenitrile
SMILES: CC1=CC=C(C=C1)S(=O)(=O)C(=CNC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C#N
Compound: 5-[[5-(1H-benzimidazol-2-ylthio)-2-furanyl]methylidene]-3-propan-2-ylthiazolidine-2,4-dione
SMILES: CC(C)N1C(=O)C(=CC2=CC=C(O2)SC3=NC4=CC=CC=C4N3)SC1=O
Compound: 2,5-ditert-butyl-4-methoxyphenol
SMILES: CC(C)(C)C1=CC(=C(C=C1OC)C(C)(C)C)O
Compound: N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3-pyridinecarboxamide
SMILES: COC1=CC=C(C=C1)N(C(=O)C2=CN=CC=C2)S(=O)(=O)C3=CC=CC=C3
Compound: 6-methyl-N,4-diphenyl-2-quinazolinamine
SMILES: CC1=CC2=C(C=C1)N=C(N=C2C3=CC=CC=C3)NC4=CC=CC=C4
Compound: 3-(6-amino-1H-benzimidazol-2-yl)propanoic acid
SMILES: C1=CC2=C(C=C1N)NC(=N2)CCC(=O)O
Compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(1-pyrrolidinyl)-2-quinoxalinyl]thio]acetamide
SMILES: COC1=C(C=C(C=C1)CCNC(=O)CSC2=NC3=CC=CC=C3N=C2N4CCCC4)OC
Compound: Tautomycin
SMILES: CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C
Compound: 3-anilino-4-[1-[3-(1-imidazolyl)propyl]-3-indolyl]pyrrole-2,5-dione
SMILES: C1=CC=C(C=C1)NC2=C(C(=O)NC2=O)C3=CN(C4=CC=CC=C43)CCCN5C=CN=C5
Compound: N-(3-anilino-3-oxo-1-phenylprop-1-en-2-yl)benzamide
SMILES: C1=CC=C(C=C1)C=C(C(=O)NC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
Compound: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)thio]acetamide
SMILES: C1CCC2=C(C1)C(=C(S2)NC(=O)CSC3=C(C=CC(=N3)C4=CC=CS4)C#N)C#N
Compound: 3-acetyl-2-imino-5-[(7-methyl-2-oxo-1H-quinolin-3-yl)methylidene]-4-thiazolidinone
SMILES: CC1=CC2=C(C=C1)C=C(C(=O)N2)C=C3C(=O)N(C(=N)S3)C(=O)C
Compound: 5-[(2-cyanoethylthio)methyl]-2-benzofurancarboxylic acid
SMILES: C1=CC2=C(C=C1CSCCC#N)C=C(O2)C(=O)O
Compound: N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide
SMILES: C1=CC(=CC=C1C2=NC3=C(O2)C=CC(=C3)NC(=O)COC4=CC=C(C=C4)[N+](=O)[O-])F