Drug_ID string | Drug string | Y int64 |
|---|---|---|
(2-Bromo-5-propoxyphenyl)-(2-hydroxy-4-methoxyphenyl)methanone | CCCOc1ccc(Br)c(C(=O)c2ccc(OC)cc2O)c1 | 0 |
(2E)-2-Methyl-2-butenal | CC=C(C)C=O | 0 |
(2-oxo-1-phenylpyrrolidin-3-yl)-Triphenylphosphanium | O=C1C([PH](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1ccccc1 | 0 |
(4Z)-2-Methyl-6-methylene-4-octene | C=C(C=CCC(C)C)CC | 0 |
[4-(Ethoxymethyl)-2,6-dimethoxyphenyl]boronic acid | CCOCc1cc(OC)c(B(O)O)c(OC)c1 | 0 |
1-(2',3',4',5'-Tetramethylphenyl)-3-(4'-tetrabutylphenyl)- propane-1,3-dione | CCCCc1ccc(C(=O)CC(=O)c2cc(C)c(C)c(C)c2C)cc1 | 0 |
1-(4-Ethoxyphenyl)-2-[4-(methylsulfonyl)phenyl]ethanone | CCOc1ccc(C(=O)Cc2ccc(S(C)(=O)=O)cc2)cc1 | 0 |
1-(tert-Butoxycarbonyl)-4-fluoro-L-prolinamide | CC(C)(C)OC(=O)N1CC(F)CC1C(N)=O | 0 |
1-(tert-Butoxycarbonyl)-4-fluoro-L-proline | CC(C)(C)OC(=O)N1CC(F)CC1C(=O)O | 0 |
1,1-Dimethylethyl[(1s)-2-[4-[(2-methyl-4-thiazolyl)methoxy]phenyl]-1-(2s)-oxiranylethyl]-carbamate | Cc1nc(COc2ccc(CC(NC(=O)OC(C)(C)C)C3CO3)cc2)cs1 | 0 |
1,5-Dimethyl-4-phenyl-2-imidazolidinone | CC1C(c2ccccc2)NC(=O)N1C | 0 |
1-[1-3-(1,3-Benzodioxol-5-yl)-(2-benzyloxy-4- methoxyphenyl)-1- hydroxy-6- propoxy-2-indanoyl]-3,4- dimethyl-5-phenyl-imidazolidinone | CCCOc1ccc2c(c1)C(O)(c1ccc(OC)cc1OCc1ccccc1)C(C(=O)N1C(=O)N(C)C(C)C1c1ccccc1)C2c1ccc2c(c1)OCO2 | 0 |
1-[2-Amino-3,3-bis(4-fluorophenyl)-1-oxopropyl]-4-fluoro-2-pyrrolidine carbonitrile | N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1 | 0 |
[4S-[1(E),4alpha,5alpha]]-1-[3-[2-[4-Methoxy-2-(phenylmethoxy)-benzoyl]-4-propoxyphenyl]-1-oxo-2-propenyl]-3,4-dimethyl-5-phenyl-2-imidazoli-dinone | CCCOc1ccc(C=CC(=O)N2C(=O)N(C)C(C)C2c2ccccc2)c(C(=O)c2ccc(OC)cc2OCc2ccccc2)c1 | 0 |
1-[3-(Cyclopentyloxy)-4-methoxy-phenyl]-4-oxocyclohexane carbonitrile | COc1ccc(C2(C#N)CCC(=O)CC2)cc1OC1CCCC1 | 0 |
1-Phenylpropylamine | CCC(N)c1ccccc1 | 0 |
2-(4-Oxopentyl)-1H-isoindole-1,3(2H)-dione | CC(=O)CCCN1C(=O)c2ccccc2C1=O | 0 |
2-(Benzyl)tert- butyl)amino)-1-(alpha,4-dihydroxy-m-tolyl)ethane | CC(C)(C)N(Cc1ccccc1)CC(O)c1ccc(O)c(CO)c1 | 0 |
2,3,3a,4,5,6a-Hexahydrofuro[5,4-b]furan-3-yl N-[3-(1,3-benzodioxol-5-ylsulfonyl-isobutyl-amino)-2-hydroxy-1-[[4-[(2-methylthiazol-4-yl)methoxy]phenyl]methyl]propyl]carbamate | Cc1nc(COc2ccc(CC(NC(=O)OC3COC4OCCC34)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1 | 0 |
2,3,4,5-Tetrahydro-N-(1-methylethyl)-2,4-dioxo-N,5-diphenyl-3-[(phenylmethoxy)-imino]-1H-1,5-benzodiazepine-1-acetamide | CC(C)N(C(=O)Cn1c(=O)c(=NOCc2ccccc2)c(=O)n(-c2ccccc2)c2ccccc21)c1ccccc1 | 0 |
2-[(Benzyloxy)-imino]malonic acid | O=C(O)C(=NOCc1ccccc1)C(=O)O | 0 |
2-Acetylcyclohexanone | CC(=O)C1CCCCC1=O | 0 |
2-Aminoethyl methyl sulfone | CS(=O)(=O)CCN | 0 |
2-Bromo-5-propoxybenzoic acid | CCCOc1ccc(Br)c(C(=O)O)c1 | 0 |
2-Chloro-6-methoxy-4-methylquinoline | COc1ccc2nc(Cl)cc(C)c2c1 | 0 |
2-Hydroxypropyl methacrylate | C=C(C)C(=O)OCC(C)O | 0 |
3-{4-[(6-Bromohexyl)oxy]butyl}benzenesulfonamide | NS(=O)(=O)c1cccc(CCCCOCCCCCCBr)c1 | 0 |
3-Amino-2,3,4,5-tetrahydro-N-(1-methylethyl)-2,4-dioxo-N,5-diphenyl-1H-1,5-benzodiazepine-1-acetamide | CC(C)N(C(=O)CN1C(=O)C(N)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1 | 0 |
3-Hydroxy-4-methoxybenzaldehyde | COc1ccc(C=O)cc1O | 0 |
3-Isopropyl-6-methylcyclohexene | CC1C=CC(C(C)C)CC1 | 0 |
4-[4-({1-Butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undec-9-yl}methyl)phenoxy]benzoic acid | CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2 | 0 |
4-Cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexanecarboxylic acid | COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1 | 0 |
4-Fluoro-2-Pyrrolidine-Carboxamide | NC(=O)C1CC(F)CN1 | 0 |
4-Hydroxybenzoic acid | O=C(O)c1ccc(O)cc1 | 0 |
4-Isopropenyl-1-methyl-2-methylene-cyclohexane | C=C1CC(C(=C)C)CCC1C | 0 |
4-Isopropyl-1-methylene-cyclohexane | C=C1CCC(C(C)C)CC1 | 0 |
4'-Methoxyacetophenone | COc1ccc(C(C)=O)cc1 | 0 |
5-({4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]-2-pyrimidinyl}amino)-2-methylbenzenesulfonamide | Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O | 0 |
5-Methyl-6-(trifluoromethyl)indoline | Cc1cc2c(cc1C(F)(F)F)NCC2 | 0 |
6-Chloro-1-hexanol | OCCCCCCCl | 0 |
6-Ethenyldeca-hydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3ah-cyclopentacyclo-octen-8-yl [[(3-exo)-8-methyl-8-azabicyclo-[3.2.1]oct-3-yl]thio]-acetate | C=CC1(C)CC(OC(=O)CO)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O | 0 |
6-Iodo-quinazolin-4-ol | O=c1[nH]cnc2ccc(I)cc12 | 0 |
6-Methoxy-4-methyl-2(1H)-quinolinone | COc1ccc2[nH]c(=O)cc(C)c2c1 | 0 |
6-Methoxy-4-methyl-8-quinolinamine | COc1cc(N)c2nccc(C)c2c1 | 0 |
6-Methylcoumarin | Cc1ccc2oc(=O)ccc2c1 | 0 |
8-Hydroxy-5-{1-hydroxy-2-[(2-{4-[(4-methoxy-3-phenylphenyl)amino]phenyl}ethyl)amino]ethyl}-1,2-dihydroquinolin-2-one | COc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1 | 0 |
Adipic acid | O=C(O)CCCCC(=O)O | 0 |
Anthranilic acid | Nc1ccccc1C(=O)O | 0 |
Atrazine | CCNc1nc(Cl)nc(NC(C)C)n1 | 0 |
Benzaldehyde | O=Cc1ccccc1 | 0 |
Bromobutane | CCCCBr | 0 |
Butanol | CCCCO | 0 |
Chlorobenzene | Clc1ccccc1 | 0 |
Cytosine | Nc1cc[nH]c(=O)n1 | 0 |
Diethyl pthalate | CCOC(=O)c1ccccc1C(=O)OCC | 0 |
Dimethyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-pimelate | COC(=O)CCC(C#N)(CCC(=O)OC)c1ccc(OC)c(OC2CCCC2)c1 | 0 |
Ethyl (Z)-a-[[2-(tert-butoxy)-1,1-dimethyl-2-oxoethoxy]imino]-2-(tritylamino)thiazol-4-acetate | CCOC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 | 0 |
Ethyl 2,6-dichloro-5-fluoro-b-oxo-3-pyridinepropanoate | CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl | 0 |
Ethyl benzoylacetate | CCOC(=O)CC(=O)c1ccccc1 | 0 |
Ethyl vanillin | CCOc1cc(C=O)ccc1O | 0 |
Fumaric acid | O=C(O)C=CC(=O)O | 0 |
Hexane | CCCCCC | 0 |
Iodohexane | CCCCCCI | 0 |
Iodooctadecane | CCCCCCCCCCCCCCCCCCI | 0 |
Isopropyl dicyandiamide | CC(C)N(C#N)C#N | 0 |
Isopropyl eugenol | C=CCc1ccc(O)c(OC(C)C)c1 | 0 |
Kanamycin | NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O | 0 |
Lactic acid | CC(O)C(=O)O | 0 |
Methyl 4-hydroxybenzoate | COC(=O)c1ccc(O)cc1 | 0 |
N-(2-Chloro-4-pyrimidinyl)-2,3-dimethyl-2H-indazol-6-amine | Cc1c2ccc(Nc3ccnc(Cl)n3)cc2nn1C | 0 |
N-(2-Chloro-4-pyrimidinyl)-N,2,3-trimethyl-2H-indazol-6-amine | Cc1c2ccc(N(C)c3ccnc(Cl)n3)cc2nn1C | 0 |
N-[(1-Butyl-4-piperidinyl)methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide | CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1 | 0 |
N-{[(1,1-Dimethylethyl)oxy] carbonyl}-4-fluoro- b-(4-fluorophenyl)-L- phenylalanine | CC(C)(C)OC(=O)NC(C(=O)O)C(c1ccc(F)cc1)c1ccc(F)cc1 | 0 |
N-{2-(Benzyloxy)-5-[(1R)-2-bromo-1-hydroxyethyl]phenyl}formamide | O=CNc1cc(C(O)CBr)ccc1OCc1ccccc1 | 0 |
Oxyfluorfen | CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] | 0 |
Pentaerythritol triacrylate | C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C | 0 |
Phenylmethyl 2-(4-fluoro-2-methylphenyl)-4-oxo-3,4-dihydro-1 (2H)-pyridine-carboxylate | Cc1cc(F)ccc1C1CC(=O)C=CN1C(=O)OCc1ccccc1 | 0 |
Propylene glycol | CC(O)CO | 0 |
Rifamycin | COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 0 |
Salicylic acid | O=C(O)c1ccccc1O | 0 |
Succinic Acid | O=C(O)CCC(=O)O | 0 |
Sulfanilamide | Nc1ccc(S(N)(=O)=O)cc1 | 0 |
Tartaric acid | O=C(O)C(O)C(O)C(=O)O | 0 |
Ethyl-2-(Hydroxymethyl)-1,3-Propanediol Triacrylate | C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C | 0 |
Vinylidene dichloride | C=C(Cl)Cl | 0 |
1 -Phenyloctane-1,3-dione | CCCCCC(=O)CC(=O)c1ccccc1 | 1 |
1-(2',5'-diethylphenyl)butane-1,3-dione | CCc1ccc(CC)c(C(=O)CC(C)=O)c1 | 1 |
1-(2,5-Dimethylphenyl)-1,3-butanedione | CC(=O)CC(=O)c1cc(C)ccc1C | 1 |
1,2-Benzisothiazolin-3-one | O=c1[nH]sc2ccccc12 | 1 |
1,5-Dimethyl-3-(1-oxo-2-propenyl)-4-phenyl-2-imidazolidinone | C=CC(=O)N1C(=O)N(C)C(C)C1c1ccccc1 | 1 |
1,6-Bis(2,3-epoxypropoxy)-hexane | C(CCCOCC1CO1)CCOCC1CO1 | 1 |
14-Hydroxynor-morphinone | O=C1C=CC2(O)C3Cc4ccc(O)c5c4C2(CCN3)C1O5 | 1 |
1-Chlorooctadecane | CCCCCCCCCCCCCCCCCCCl | 1 |
1-Iododecane | CCCCCCCCCCI | 1 |
2-(4-Amino-2nitro-phenylamino)-ethanol | Nc1ccc(NCCO)c([N+](=O)[O-])c1 | 1 |
2(E)-Hexenal | CCCC=CC=O | 1 |
2-(2,4-Diaminophenoxy)ethanol | Nc1ccc(OCCO)c(N)c1 | 1 |
2-Aminophenol | Nc1ccccc1O | 1 |
2-Benzyl-tert-butylamino-3'-hydroxymethyl-4'-hydroxyaceto-phenone | CC(C)(C)N(CC(=O)c1ccc(O)c(CO)c1)Cc1ccccc1 | 1 |
2-Ethylhexyl acrylate | C=CC(=O)OCC(CC)CCCC | 1 |
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