Drug_ID stringlengths 4 255 | Drug stringlengths 2 174 | Y float64 -0.34 10.2 |
|---|---|---|
Methane, tribromo- | BrC(Br)Br | 2.343 |
Bromoethene (9CI) | C=CBr | 2.33 |
1,1'-Biphenyl, hexabromo- | Brc1ccc(-c2ccc(Br)c(Br)c2Br)c(Br)c1Br | 1.465 |
Isothiocyanic acid, p-bromophenyl ester | S=C=Nc1ccc(Br)cc1 | 2.729 |
Benzene, bromo- | Brc1ccccc1 | 1.765 |
2H-1,4-Benzodiazepin-2-one, 7-bromo-1,3-dihydro-5-(2-pyridinyl)- | O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1 | 2.21 |
Methane, dibromo- | BrCBr | 3.207 |
1-Propanol, 2,3-dibromo-, phosphate (3:1) | O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr | 2.839 |
2-Butene, 1,4-dibromo- | BrCC=CCBr | 3.455 |
Ethane, 1,2-dibromo- | BrCCBr | 3.24 |
Piperazine, 1,4-bis(3-bromo-1-oxopropyl)- | O=C(CCBr)N1CCN(C(=O)CCBr)CC1 | 3.209 |
2-Propynyl ether | C#CCOCC#C | 2.242 |
Ether, bis(3,4-epoxybutyl) | C(CC1CO1)OCCC1CO1 | 2.17 |
Benzene, 1,1'-(oxybis(methylene))bis- | c1ccc(COCc2ccccc2)cc1 | 1.899 |
Phosphoric acid, tris(trimethylsilyl) ester | C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 1.961 |
Butanenitrile, 4-(dichloromethylsilyl)- | C[Si](Cl)(Cl)CCCC#N | 1.809 |
Succinimide, 2-methylene-N-(m-nitrophenyl)- | C=C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O | 1.968 |
2-Propenenitrile | C=CC#N | 2.833 |
2-Propenamide, N,N'-methylenebis- | C=CC(=O)NCNC(=O)C=C | 2.597 |
Acrylic acid, 2-norbornyl ester | C=CC(=O)OC1CC2CCC1C2 | 1.468 |
Acrylic acid, ester with hydracrylonitrile | C=CC(=O)OCCC#N | 2.842 |
2-Propenoic acid, 1,2-ethanediyl ester | C=CC(=O)OCCOC(=O)C=C | 2.754 |
2-Propenoic acid, 2-phenoxyethyl ester | C=CC(=O)OCCOc1ccccc1 | 1.569 |
2-Propenoic acid, oxydi-2,1-ethanediyl ester | C=CC(=O)OCCOCCOC(=O)C=C | 2.729 |
1,3-Butadiene | C=CC=C | 0.994 |
Hexa-1,3,5-triene, mixed isomers | C=CC=CC=C | 2.582 |
Acrylaldehyde | C=CC=O | 3.086 |
Pyridine, 2-ethenyl- | C=Cc1ccccn1 | 3.022 |
Pyridine, 4-ethenyl- | C=Cc1ccncc1 | 3.022 |
Bicyclo(2.2.1)hept-2-ene, 5-ethenyl- | C=CC1CC2C=CC1C2 | 1.44 |
7-Oxabicyclo(4.1.0)heptane, 3-ethenyl- | C=CC1CCC2OC2C1 | 1.793 |
2,4,8,10-Tetraoxaspiro(5,5)undecane, 3,9-diethenyl- (9CI) | C=CC1OCC2(CO1)COC(C=C)OC2 | 1.718 |
Benzene, 4-allyl-1,2-(methylenedioxy)- | C=CCc1ccc2c(c1)OCO2 | 1.92 |
Ether, 2,6-diallylphenyl 2,3-epoxypropyl | C=CCc1cccc(CC=C)c1OCC1CO1 | 1.71 |
4-Pentenal | C=CCCC=O | 2.132 |
Isothiocyanic acid, allyl ester | C=CCN=C=S | 2.947 |
2-Propen-1-amine, N-2-propenyl- | C=CCNCC=C | 2.226 |
2-Butenedioic acid (Z)-, di-2-propenyl ester (9CI) | C=CCOC(=O)C=CC(=O)OCC=C | 2.816 |
1,2-Benzenedicarboxylic acid, di-2-propenyl ester | C=CCOC(=O)c1ccccc1C(=O)OCC=C | 2.505 |
Benzeneacetic acid, 2-propenyl ester | C=CCOC(=O)Cc1ccccc1 | 2.433 |
Cyclohexanepropanoic acid, 2-propenyl ester | C=CCOC(=O)CCC1CCCCC1 | 2.526 |
1-Propene, 3,3',3'',3'''-(1,2-ethanediylidenetetrakis(oxy))tetrakis- (9CI) | C=CCOC(OCC=C)C(OCC=C)OCC=C | 2.256 |
1-Propene, 3-(ethenyloxy)- (9CI) | C=CCOC=C | 2.185 |
Benzamide, o-allyloxy-N-cyclohexyl- | C=CCOc1ccccc1C(=O)NC1CCCCC1 | 2.335 |
Bicyclo(2.2.1)heptan-2,5-diol, diallyl ether | C=CCOC1CC2CC1CC2OCC=C | 1.747 |
1-Propene, 3,3'-oxybis- | C=CCOCC=C | 2.487 |
Aziridine, 1-ethenyl- (9CI) | C=CN1CC1 | 2.895 |
1-Ethenyl-2-pyrrolidinone (9CI) | C=CN1CCCC1=O | 1.879 |
Benzoic acid, ethenyl ester (9CI) | C=COC(=O)c1ccccc1 | 1.659 |
Ethene, 1,1'-(oxybis(2,1-ethanediyloxy))bis- | C=COCCOCCOC=C | 1.627 |
Ethene, 1,1'-sulfonylbis- | C=CS(=O)(=O)C=C | 3.567 |
Formaldehyde | C=O | 1.574 |
1H-Imidazole, 1-((1,1'-biphenyl)-4-ylphenylmethyl)-, (+-)- | c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 | 2.327 |
Diazene, diphenyl- | c1ccc(N=Nc2ccccc2)cc1 | 2.261 |
Phosphine, triphenyl- | c1ccc(P(c2ccccc2)c2ccccc2)cc1 | 2.574 |
2,2'-Bipyridine | c1ccc(-c2ccccn2)nc1 | 3.194 |
Pyridine | c1ccncc1 | 1.948 |
Fluoranthene | c1ccc2c(c1)-c1cccc3cccc-2c13 | 2.005 |
Quinoline | c1ccc2ncccc2c1 | 2.591 |
Naphthalene, pure | c1ccc2ccccc2c1 | 2.418 |
1,3,5-Cycloheptatriene | C1=CC=CCC=C1 | 3.209 |
Indan, 1,2:5,6-diepoxyhexahydro- | C1C2CC3OC3C2CC2OC12 | 1.852 |
Bicyclo(2.2.1)hept-5-ene, 2-(4-cyclohexenyl)- | C1=CCC(C2CC3C=CC2C3)CC1 | 1.609 |
4,7-Methanobenzotrithiole, hexahydro- | C1CC2CC1C1SSSC21 | 2.802 |
7-Oxabicyclo(4.1.0)heptane, 3-(epoxyethyl)- | C1CC2OC2CC1C1CO1 | 1.818 |
1,4-Benzenediamine, N-cyclohexyl-N'-phenyl- | c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1 | 2.124 |
Naphthalene, 1,2,3,4-tetrahydro- | c1ccc2c(c1)CCCC2 | 1.665 |
Naphthalene, decahydro- | C1CCC2CCCCC2C1 | 1.521 |
7-Oxabicyclo(4.1.0)heptane | C1CCC2OC2C1 | 1.954 |
Cyclohexane | C1CCCCC1 | 0.821 |
5H-Tetrazolo(1,5-a)azepine, 6,7,8,9-tetrahydro- | C1CCc2nnnn2CC1 | 2.994 |
Piperazine, 1-phenyl- | c1ccc(N2CCNCC2)cc1 | 2.888 |
N-Oxydiethylene-2-benzothiazylsulfenamide | c1ccc2sc(SN3CCOCC3)nc2c1 | 2.105 |
Pyridine, 3-(3,4-dihydro-2H-pyrrol-5-yl)- (9CI) | c1cncc(C2=NCCC2)c1 | 1.892 |
Ethyleneimine | C1CN1 | 3.458 |
1,3,5-Triazine, 2,4,6-tris(1-aziridinyl)- | C1CN1c1nc(N2CC2)nc(N2CC2)n1 | 5.31 |
10H-Phenothiazine, 10-(1-azabicyclo(2.2.2)oct-3-ylmethyl)- (9CI) | c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2 | 3.119 |
Piperazine | C1CNCCN1 | 1.656 |
1H-1,4-Diazepine, hexahydro- | C1CNCCNC1 | 1.549 |
Ethylene oxide | C1CO1 | 2.787 |
p-Dioxane, 2,3-bis(2,3-epoxypropoxy)- | C1COC(OCC2CO2)C(OCC2CO2)O1 | 2.337 |
Morpholine | C1COCCN1 | 1.919 |
1,4,7,10-Tetraoxacyclododecane | C1COCCOCCOCCO1 | 1.794 |
1,4,7,10,13-Pentaoxacyclopentadecane | C1COCCOCCOCCOCCO1 | 2.194 |
1,4,7,10,13,16-Hexanoxacyclooctadecane | C1COCCOCCOCCOCCOCCO1 | 2.279 |
1,3-Dioxolane | C1COCO1 | 1.393 |
Ethylene sulfide | C1CS1 | 2.529 |
1,4-Oxathiane | C1CSCCO1 | 1.566 |
7-Oxabicyclo(4.1.0)hepta-2,4,6-triene, 3-oxiranyl- | c1cc2c(cc1C1CO1)O2 | 1.676 |
m-Xylene-alpha,alpha'-dioxirane | c1cc(CC2CO2)cc(CC2CO2)c1 | 1.657 |
Oxirane, 2,2'-(1,3-phenylenebis(oxymethylene))bis- | c1cc(OCC2CO2)cc(OCC2CO2)c1 | 1.937 |
Benzene, 1,2-methylenedioxy- | c1ccc2c(c1)OCO2 | 2.323 |
Methane, bromo- | CBr | 2.647 |
Acetonitrile | CC#N | 1.177 |
2-Propenenitrile, 2-methyl- | C=C(C)C#N | 2.747 |
2-Propenamide, N-(3,4-dichlorophenyl)-2-methyl- (9CI) | C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | 2.107 |
2,8,9-Trioxa-5-aza-1-silabicyclo(3.3.3)undecane, 1-(hydroxymethyl)-, methacrylate | C=C(C)C(=O)OC[Si]12OCCN(CCO1)CCO2 | 1.536 |
2-Propenoic acid, 2-methyl-, 2-propenyl ester | C=CCOC(=O)C(=C)C | 2.467 |
2-Propenoic acid, 2-methyl-, oxiranylmethyl ester | C=C(C)C(=O)OCC1CO1 | 2.377 |
2-Propenoic acid, 2-methyl-, 2-chloroethyl ester | C=C(C)C(=O)OCCCl | 2.871 |
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