Drug_ID stringlengths 3 526 | Drug stringlengths 1 379 | Y float64 -13.17 2.14 |
|---|---|---|
Benzo[cd]indol-2(1H)-one | O=C1Nc2cccc3cccc1c23 | -3.254767 |
4-chlorobenzaldehyde | O=Cc1ccc(Cl)cc1 | -2.177078 |
4-({4-[bis(oxiran-2-ylmethyl)amino]phenyl}methyl)-N,N-bis(oxiran-2-ylmethyl)aniline | c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1 | -4.662065 |
vinyltoluene | C=Cc1cccc(C)c1 | -3.12315 |
3-(3-ethylcyclopentyl)propanoic acid | CCC1CCC(CCC(=O)O)C1 | -3.286116 |
11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione | CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O)C2(O)C(=O)CO | -2.664549 |
1-[2-(benzoyloxy)propoxy]propan-2-yl benzoate 1-{[1-(benzoyloxy)propan-2-yl]oxy}propan-2-yl benzoate 2-{[1-(benzoyloxy)propan-2-yl]oxy}propyl benzoate | O=C(OCCCOCCCOC(=O)c1ccccc1)c1ccccc1 | -4.595503 |
2-methyl-1-phenylpropan-2-yl acetate | CC(=O)OC(C)(C)Cc1ccccc1 | -2.39465 |
2-(4-tert-butylphenoxymethyl)oxirane | CC(C)(C)c1ccc(OCC2CO2)cc1 | -3.430239 |
(2E)-3,7-dimethylocta-2,6-dien-1-ol | CC(C)=CCC/C(C)=C\CO | -2.320601 |
2-(4-chloro-2-methylphenoxy)propanoic acid | Cc1cc(Cl)ccc1OC(C)C(=O)O | -2.466031 |
1-chloro-3-(trifluoromethyl)benzene | FC(F)(F)c1cccc(Cl)c1 | -3.411514 |
1-methyl-4-(propan-2-ylidene)cyclohex-1-ene | CC1=CCC(=C(C)C)CC1 | -4.287343 |
aluminium(3+) ion sodium bis(oxosilanebis(olate)) | O=[Si]([O-])[O-].O=[Si]([O-])[O-].[Al+3].[Na+] | -3.473139 |
3-[2-(ethylamino)-1-hydroxyethyl]phenol | CCNCC(O)c1cccc(O)c1 | -3.454103 |
Phosphorodithioic acid, mixed O,O-bis(sec-Bu and 1,3-dimethylbutyl) esters, zinc salts | CCC(C)OP(=S)([S-])OC(C)CC(C)C.CCC(C)OP(=S)([S-])OC(C)CC(C)C.[Zn+2] | -2.990877 |
2,4-dichloro-1-(chloromethyl)benzene | ClCc1ccc(Cl)cc1Cl | -3.512942 |
(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane | C=C1CCC2CC1C2(C)C | -4.292313 |
9-Octadecenoic acid (Z)-, reaction products with 2-[(2-aminoethyl)amino]ethanol | CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCO | -4.809134 |
hydroxylamine | NO | -0.763034 |
benzyl-tributylazanium; 4-hydroxynaphthalene-1-sulfonate | CCCC[N+](CCCC)(CCCC)Cc1ccccc1.O=S(=O)([O-])c1ccc(O)c2ccccc12 | -2.641819 |
carboxymethyldimethyl-3-[[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulphonyl]amino]propylammonium hydroxide | C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-] | -4.057185 |
molybdenum | [Mo] | -4.203848 |
1-tert-butyl-4-methylbenzene | Cc1ccc(C(C)(C)C)cc1 | -4.472022 |
cyclohexanecarboxylic acid | O=C(O)C1CCCCC1 | -1.445032 |
pentasodium 5-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}-3-[(E)-2-(1,5-disulfonatonaphthalen-2-yl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate | O=C1/C(=N/Nc2ccc3c(S(=O)(=O)[O-])cccc3c2S(=O)(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])cc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c4)n3)c21.[Na+].[Na+].[Na+].[Na+].[Na+] | -0.410898 |
N,N'-bis(3-phenylprop-2-en-1-ylidene)hexane-1,6-diamine | C(/C=C/c1ccccc1)=NCCCCCCN=C/C=C/c1ccccc1 | -3.893739 |
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol | CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1 | -7.973716 |
[2-({4-[(E)-2-(2-chloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)ethyl]trimethylazanium chloride | CCN(CC[N+](C)(C)C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1.[Cl-] | -3.0387 |
2-(morpholin-4-ylsulfanyl)-1,3-benzothiazole | c1ccc2sc(SN3CCOCC3)nc2c1 | -3.810963 |
tetrasodium 7-[(E)-2-[2-(carbamoylamino)-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}phenyl]diazen-1-yl]naphthalene-1,3,6-trisulfonate | NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c3)n2)ccc1N=Nc1cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+] | -0.426136 |
disodium 7-{[4-chloro-6-(dodecylamino)-1,3,5-triazin-2-yl]amino}-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate | CCCCCCCCCCCCNc1nc(Cl)nc(Nc2ccc3c(O)c(N=Nc4ccc(N=Nc5ccc(S(=O)(=O)[O-])cc5)cc4)c(S(=O)(=O)[O-])cc3c2)n1.[Na+].[Na+] | -3.358911 |
2-[({4-[(oxiran-2-ylmethoxy)methyl]cyclohexyl}methoxy)methyl]oxirane | C1CC(COCC2CO2)CCC1COCC1CO1 | -1.835797 |
1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one - 2-aminoethanol (1:1) | Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1.NCCO | -3.905464 |
pentacalcium hydroxide triphosphate | O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[OH-] | -4.141901 |
6H-dibenzo[c,e][1,2]oxaphosphinine 6-oxide | O=[p+]1oc2ccccc2c2ccccc21 | -1.779623 |
ethenyl benzoate | C=COC(=O)c1ccccc1 | -2.622959 |
methyl 4-tert-butylbenzoate | COC(=O)c1ccc(C(C)(C)C)cc1 | -3.739816 |
2,2-dimethyl-3-(3-methylphenyl)propan-1-ol | Cc1cccc(CC(C)(C)CO)c1 | -2.826535 |
2-(2-phenylphenoxy)ethyl prop-2-enoate | C=CC(=O)OCCOc1ccccc1-c1ccccc1 | -3.951519 |
3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate | O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS | -5.123169 |
4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol | Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O | -4.952869 |
1,3-bis(octadecanoyloxy)propan-2-yl octadecanoate | CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC | -5.473001 |
ethyl 3,5,5-trimethylhexanoate | CCOC(=O)CC(C)CC(C)(C)C | -3.823043 |
5-Ethyl-2-methylpyridine | CCc1ccc(C)nc1 | -1.00426 |
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2S)-2-hydroxypropanoate | CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)O | -2.979987 |
Prednisolone | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | -3.178447 |
disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonate | Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.[Na+].[Na+] | -1.427031 |
dialuminium(3+) ion dimolybdenum nonaoxidandiide | [Al+3].[Al+3].[Mo].[Mo].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2] | -4.229153 |
2-phenoxyethyl 2-methylprop-2-enoate | C=C(C)C(=O)OCCOc1ccccc1 | -2.952647 |
5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-2H-1,3-benzodioxole | CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2 | -4.151089 |
fluoromethane | CF | -0.175874 |
(2-phenoxyethoxy)benzene | c1ccc(OCCOc2ccccc2)cc1 | -3.988527 |
sodium 1-amino-9,10-dioxo-4-({2,4,6-trimethyl-3-[(phenylformamido)methyl]phenyl}amino)-9,10-dihydroanthracene-2-sulfonate | Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1CNC(=O)c1ccccc1.[Na+] | -1.439605 |
2-propylpentanoic acid | CCCC(CCC)C(=O)O | -1.857977 |
zinc di(benzothiazol-2-yl) disulphide | [S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[Zn+2] | -4.285896 |
3-[(2E)-oct-2-en-1-yl]oxolane-2,5-dione; 3-[(2Z)-oct-2-en-1-yl]oxolane-2,5-dione | CCCCCC/C=C/C1CC(=O)OC1=O | -4.021754 |
2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methylprop-2-enoic acid | C=C(C)C(=O)O.CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.ClCC1CO1 | -5.229283 |
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene | CC1=CC[C@H]2C[C@@H]1C2(C)C | -4.77257 |
trimethyl[(trimethylsilyl)oxy]silane | C[Si](C)(C)O[Si](C)(C)C | -4.909505 |
2,3,3,3-tetrafluoroprop-1-ene | C=C(F)C(F)(F)F | -2.759957 |
2H-chromen-2-one | O=c1ccc2ccccc2o1 | -1.88603 |
1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene | C=C(C)C1CC=C(C)CC1 | -3.846497 |
tungsten(4+) ion disulfanediide | S=[W]=S | -4.139134 |
disodium 5-[(E)-2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]-2-{4-[(E)-2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]-2-sulfonatophenyl}benzene-1-sulfonate | CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(-c2ccc(N=NC3C(=O)N(c4ccccc4)N=C3C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+] | -1.642781 |
(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate | CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C | -3.088778 |
disodium 4,4'-[(2,4-dihydroxy-1,3-phenylene)didiazene-2,1-diyl]dinaphthalene-1-sulfonate | O=c1cc/c(=N\Nc2ccc(S(=O)(=O)[O-])c3ccccc23)c(=O)/c1=N/Nc1ccc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+] | -2.603841 |
octadec-9-enoic acid - N-(2-aminoethyl)ethane-1,2-diamine (1:1) | CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCN | -4.410087 |
1-[2-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]ethylamino]ethyl]pyridinium acetate | CC(=O)[O-].CCN(CC[n+]1ccccc1)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1 | -1.52189 |
diphenyl carbonate | O=C(Oc1ccccc1)Oc1ccccc1 | -4.216917 |
vinyl 2-ethylhexanoate | C=COC(=O)C(CC)CCCC | -4.151911 |
(1Z,5Z)-cycloocta-1,5-diene | C1=C\CC/C=C\CC/1 | -2.965977 |
1,2-dibutyl benzene-1,2-dicarboxylate | CCCCOC(=O)c1ccccc1C(=O)OCCCC | -4.387683 |
dihydro-3-(tetrapropenyl)furan-2,5-dione | C/C(=C\C(C)CC(C)CC(C)C)C1CC(=O)OC1=O | -4.425503 |
{2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy}boronic acid 2-hydroxy-3-{[hydroxy({2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy})boranyl]oxy}propyl (9Z)-octadec-9-enoate 3-{[bis({2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy})boranyl]oxy}-2-hydroxypropyl (9Z)-octadec-9-enoate | CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COB(O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COB(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COB(OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC | -5.345705 |
4-(decanoyloxy)benzoic acid | CCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1 | -5.424548 |
4,4,13,13-tetraethoxy-3,14-dioxa-8,9-dithia-4,13-disilahexadecane | CCO[Si](CCCSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC | -5.676542 |
3-methylbutyl (2E)-3-(4-methoxyphenyl)prop-2-enoate | COc1ccc(/C=C/C(=O)OCCC(C)C)cc1 | -5.491925 |
2-(hexadecanoylamino)acetic acid | CCCCCCCCCCCCCCCC(=O)NCC(=O)O | -5.593123 |
bis({[bis(3,5,5-trimethylhexyl)carbamothioyl]sulfanyl})zinc | CC(CCN(CCC(C)CC(C)(C)C)C(=S)S[Zn]SC(=S)N(CCC(C)CC(C)(C)C)CCC(C)CC(C)(C)C)CC(C)(C)C | -6.102527 |
2-[4-(bromomethyl)phenyl]benzonitrile | N#Cc1ccccc1-c1ccc(CBr)cc1 | -6.656649 |
2,2,6,6-tetramethylpiperidin-4-yl hexadecanoate 2,2,6,6-tetramethylpiperidin-4-yl octadecanoate | CCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1.CCCCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1 | -6.214525 |
Doramectin | CO[C@H]1C[C@H](OC2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O)O[C@@H](C)C1O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1 | -7.555882 |
1,1':4',1''-terphenyl | c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 | -6.183336 |
pyrene | c1cc2ccc3cccc4ccc(c1)c2c34 | -6.178797 |
1,4-dibutyl benzene-1,4-dicarboxylate | CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1 | -6.403195 |
1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine | COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 | -6.929013 |
bis(8-methylnonyl) sebacate | CC(C)CCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC(C)C | -7.252395 |
6'-(dibutylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one | CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21 | -7.40425 |
2,2-difluoro-1,3-benzodioxole-4-carbaldehyde | O=Cc1cccc2c1OC(F)(F)O2 | -2.155833 |
1-amino-4-(ethylamino)-9,10-dioxo-9,10-dihydroanthracene-2-carbonitrile | CCNc1cc(C#N)c(N)c2c1C(=O)c1ccccc1C2=O | -7.638281 |
(3-aminopropyl)[(9Z)-octadec-9-en-1-yl]amine; bis((9Z)-octadec-9-enoic acid) | CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCNCCCN | -8.250192 |
1-dodecylpyridin-1-ium chloride | CCCCCCCCCCCC[n+]1ccccc1.[Cl-] | -0.453911 |
2-(2,6-dimethylphenoxy)acetic acid | Cc1cccc(C)c1OCC(=O)O | -2.256645 |
1-(4-hydroxyphenyl)ethan-1-one | CC(=O)c1ccc(O)cc1 | -1.138382 |
disodium 3-[(E)-2-{4-[(E)-2-(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]-2-hydroxybenzoate | Nc1ccc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(N=Nc4cccc(C(=O)[O-])c4O)c4ccccc34)c(O)c2c1.[Na+].[Na+] | -2.78682 |
1,3-divinylimidazolidin-2-one | C=CN1CCN(C=C)C1=O | -1.155886 |
2-amino-4-nitrophenol | Nc1cc([N+](=O)[O-])ccc1O | -2.205602 |
magnesium | [Mg+2] | -2.402069 |
5-nitro-1,3-dihydro-2H-benzimidazol-2-one | O=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1 | -3.274088 |
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