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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