smiles stringlengths 1 98 | Compound ID stringlengths 3 49 | ESOL predicted log solubility in mols per litre float64 -9.7 0.83 | Minimum Degree int64 0 2 | Molecular Weight float64 16 781 | Number of H-Bond Donors int64 0 6 | Number of Rings int64 0 8 | Number of Rotatable Bonds int64 0 23 | Polar Surface Area float64 0 203 | measured log solubility in mols per litre float64 -11.6 1.58 |
|---|---|---|---|---|---|---|---|---|---|
ClC(Br)Br | Chlorodibromethane | -2.54 | 1 | 208.28 | 0 | 0 | 0 | 0 | -1.9 |
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC | Malathion | -3.391 | 1 | 330.364 | 0 | 0 | 9 | 71.06 | -3.37 |
C/C=C/C=O | t-Crotonaldehyde | -0.604 | 1 | 70.091 | 0 | 0 | 1 | 17.07 | 0.32 |
CCCCCC(=O)OC | Methyl hexanoate | -1.899 | 1 | 130.187 | 0 | 0 | 4 | 26.3 | -1.87 |
CCC(=O)OC | Methyl propionate | -0.836 | 1 | 88.106 | 0 | 0 | 1 | 26.3 | -0.14 |
CCCC(=O)OC | Propyl butyrate | -1.191 | 1 | 102.133 | 0 | 0 | 2 | 26.3 | -1.92 |
CCCCCC(=O)OCC | Ethyl hexanoate | -2.254 | 1 | 144.214 | 0 | 0 | 5 | 26.3 | -2.35 |
CCCCCCC=C | 1-Octene | -3.073 | 1 | 112.216 | 0 | 0 | 5 | 0 | -4.44 |
CCCC(O)CC | 3-Hexanol | -1.324 | 1 | 102.177 | 1 | 0 | 3 | 20.23 | -0.8 |
CCCCCCCC(C)O | 2-Nonanol | -2.387 | 1 | 144.258 | 1 | 0 | 6 | 20.23 | -2.74 |
CCCC(=O)CC | 3-Hexanone | -1.266 | 1 | 100.161 | 0 | 0 | 3 | 17.07 | -0.83 |
ClCBr | Bromochloromethane | -1.519 | 1 | 129.384 | 0 | 0 | 0 | 0 | -0.89 |
CCN(CC)C(=S)SSC(=S)N(CC)CC | Disulfiram | -3.862 | 1 | 296.552 | 0 | 0 | 4 | 6.48 | -4.86 |
CCCCCCCCO | 1-Octanol | -2.105 | 1 | 130.231 | 1 | 0 | 6 | 20.23 | -2.39 |
CCSCC | Diethyl sulfide | -1.598 | 1 | 90.191 | 0 | 0 | 2 | 0 | -1.34 |
ClCCCl | 1,2-Dichloroethane | -1.374 | 1 | 98.96 | 0 | 0 | 1 | 0 | -1.06 |
CCC(C)(C)Cl | 2-Chloro-2-methylbutane | -2.278 | 1 | 106.596 | 0 | 0 | 1 | 0 | -2.51 |
ClCCBr | 1-Chloro-2-bromoethane | -1.738 | 1 | 143.411 | 0 | 0 | 1 | 0 | -1.32 |
CCCCCCCC=C | 1-Nonene | -3.427 | 1 | 126.243 | 0 | 0 | 6 | 0 | -5.05 |
CCC(C)(O)CC | 3-Methyl-3-pentanol | -1.308 | 1 | 102.177 | 1 | 0 | 2 | 20.23 | -0.36 |
CCCCC(C)O | 2-Hexanol | -1.324 | 1 | 102.177 | 1 | 0 | 3 | 20.23 | -0.89 |
CCCCCO | 1-Pentanol | -1.042 | 1 | 88.15 | 1 | 0 | 3 | 20.23 | -0.6 |
ClCCC#N | 3-chloropropionitrile | -0.522 | 1 | 89.525 | 0 | 0 | 1 | 23.79 | -0.29 |
CC(C)C(C)O | 3-Methyl-2-butanol | -0.954 | 1 | 88.15 | 1 | 0 | 1 | 20.23 | -0.18 |
CCCCCCCCCC(=O)OC | Methyl decanoate | -3.316 | 1 | 186.295 | 0 | 0 | 8 | 26.3 | -4.69 |
CC(C)CBr | 1-Bromo-2-methylpropane | -2.288 | 1 | 137.02 | 0 | 0 | 1 | 0 | -2.43 |
CCI | Iodoethane | -2.066 | 1 | 155.966 | 0 | 0 | 0 | 0 | -1.6 |
CCCCCCBr | 1-Bromohexane | -3.012 | 1 | 165.074 | 0 | 0 | 4 | 0 | -3.81 |
CCCC(C)C | 2-Methylpentane | -2.6 | 1 | 86.178 | 0 | 0 | 2 | 0 | -3.74 |
BrC(Br)Br | Tribromomethane | -2.904 | 1 | 252.731 | 0 | 0 | 0 | 0 | -1.91 |
COP(=O)(OC)C(O)C(Cl)(Cl)Cl | Trichlorfon | -1.866 | 1 | 257.437 | 1 | 0 | 3 | 55.76 | -0.22 |
CC(C)Br | 2-Bromopropane | -1.949 | 1 | 122.993 | 0 | 0 | 0 | 0 | -1.59 |
CC(C)CC(C)(C)C | 2,2,4-Trimethylpentane | -3.276 | 1 | 114.232 | 0 | 0 | 1 | 0 | -4.74 |
CCC | Propane | -1.553 | 1 | 44.097 | 0 | 0 | 0 | 0 | -1.94 |
CCOC=C | Ethyl vinyl ether | -0.857 | 1 | 72.107 | 0 | 0 | 2 | 9.23 | -0.85 |
CCC#C | 1-Butyne | -1.092 | 1 | 54.092 | 0 | 0 | 0 | 0 | -1.24 |
CCCCC(C)(O)CC | 3-Methyl-3-heptanol | -2.017 | 1 | 130.231 | 1 | 0 | 4 | 20.23 | -1.6 |
CC#N | Acetonitrile | 0.152 | 1 | 41.053 | 0 | 0 | 0 | 23.79 | 0.26 |
ClCC(Cl)(Cl)Cl | 1,1,1,2-Tetrachloroethane | -2.794 | 1 | 167.85 | 0 | 0 | 0 | 0 | -2.18 |
CCCCO | 1-Butanol | -0.688 | 1 | 74.123 | 1 | 0 | 2 | 20.23 | 0 |
CC(C)CCO | 3-Methylbutan-1-ol | -1.027 | 1 | 88.15 | 1 | 0 | 2 | 20.23 | -0.51 |
CC(=C)C | 2-Methylpropene | -1.573 | 1 | 56.108 | 0 | 0 | 0 | 0 | -2.33 |
CC(=C)C(=C)C | 2,3-Dimethyl-1,3-Butadiene | -2.052 | 1 | 82.146 | 0 | 0 | 1 | 0 | -2.4 |
CCCI | 1-Iodopropane | -2.486 | 1 | 169.993 | 0 | 0 | 1 | 0 | -2.29 |
CCCO | 1-Propanol | -0.334 | 1 | 60.096 | 1 | 0 | 1 | 20.23 | 0.62 |
CCCC(C)O | 2-Pentanol | -0.97 | 1 | 88.15 | 1 | 0 | 2 | 20.23 | -0.29 |
ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl | Hexachloro-1,3-butadiene | -4.546 | 1 | 260.762 | 0 | 0 | 1 | 0 | -4.92 |
CCC(C)CCO | 3-Methyl-2-pentanol | -1.308 | 1 | 102.177 | 1 | 0 | 3 | 20.23 | -0.71 |
CCCCI | 1-Iodobutane | -2.841 | 1 | 184.02 | 0 | 0 | 2 | 0 | -2.96 |
CCCCCCCC(=O)OCC | Ethyl octanoate | -2.962 | 1 | 172.268 | 0 | 0 | 7 | 26.3 | -3.39 |
CCSSCC | Diethyldisulfide | -2.364 | 1 | 122.258 | 0 | 0 | 3 | 0 | -2.42 |
CCOCCOCC | 1,2-Diethoxyethane | -0.833 | 1 | 118.176 | 0 | 0 | 5 | 18.46 | -0.77 |
CCCCCC=C | 1-Heptene | -2.718 | 1 | 98.189 | 0 | 0 | 4 | 0 | -3.73 |
CCCCN(CC)C(=O)SCCC | Pebulate | -3.131 | 1 | 203.351 | 0 | 0 | 6 | 20.31 | -3.53 |
CCCCOC=O | Butyl acetate | -1.111 | 1 | 102.133 | 0 | 0 | 4 | 26.3 | -1.37 |
BrC(Cl)Cl | Bromodichloromethane | -2.176 | 1 | 163.829 | 0 | 0 | 0 | 0 | -1.54 |
CBr | Bromomethane | -1.109 | 1 | 94.939 | 0 | 0 | 0 | 0 | -0.79 |
CC(C)C=C | 3-Methyl-1-Butene | -1.994 | 1 | 70.135 | 0 | 0 | 1 | 0 | -2.73 |
CC | Ethane | -1.132 | 1 | 30.07 | 0 | 0 | 0 | 0 | -1.36 |
CC(=O)N | Acetamide | 0.494 | 1 | 59.068 | 1 | 0 | 0 | 43.09 | 1.58 |
CC(O)C(C)(C)C | 3,3-Dimethyl-2-butanol | -1.292 | 1 | 102.177 | 1 | 0 | 0 | 20.23 | -0.62 |
CCCC(=O)OCC | Methyl pentanoate | -1.545 | 1 | 116.16 | 0 | 0 | 3 | 26.3 | -1.36 |
CCCCCCCCCO | 1-Nonanol | -2.46 | 1 | 144.258 | 1 | 0 | 7 | 20.23 | -3.01 |
BrCBr | Dibromomethane | -1.883 | 1 | 173.835 | 0 | 0 | 0 | 0 | -1.17 |
CCSC(=O)N(CC(C)C)CC(C)C | Butylate | -3.453 | 1 | 217.378 | 0 | 0 | 5 | 20.31 | -3.68 |
O=N(=O)OCC(CON(=O)=O)ON(=O)=O | nitroglycerin | -2.029 | 1 | 227.085 | 0 | 0 | 8 | 157.11 | -2.22 |
CCCCCl | 1-Chlorobutane | -1.94 | 1 | 92.569 | 0 | 0 | 2 | 0 | -2.03 |
CCNC(=S)NCC | 1,3-diethylthiourea | -1.028 | 1 | 132.232 | 2 | 0 | 2 | 24.06 | -1.46 |
CCCCC(=O)OC | Propyl propanoate | -1.545 | 1 | 116.16 | 0 | 0 | 3 | 26.3 | -1.34 |
CCCCCOC(=O)CC | Ethyl butyrate | -2.254 | 1 | 144.214 | 0 | 0 | 5 | 26.3 | -1.28 |
CCBr | Bromoethane | -1.529 | 1 | 108.966 | 0 | 0 | 0 | 0 | -1.09 |
CCC#CCC | 3-Hexyne | -1.933 | 1 | 82.146 | 0 | 0 | 0 | 0 | -1.99 |
CCC(=C)C | 2-Methyl-1-Butene | -1.994 | 1 | 70.135 | 0 | 0 | 1 | 0 | -2.73 |
CCOC(C)OCC | 1,1-Diethoxyethane | -0.899 | 1 | 118.176 | 0 | 0 | 4 | 18.46 | -0.43 |
CCCCOCCO | 2-Butoxyethanol | -0.775 | 1 | 118.176 | 1 | 0 | 5 | 29.46 | -0.42 |
ClCCCCl | 1,3-Dichloropropane | -1.618 | 1 | 112.987 | 0 | 0 | 2 | 0 | -1.62 |
CC(C)C(C)C | 2,3-Dimethylbutane | -2.584 | 1 | 86.178 | 0 | 0 | 1 | 0 | -3.65 |
CCC=C | 1-Butene | -1.655 | 1 | 56.108 | 0 | 0 | 1 | 0 | -1.94 |
FC(F)(Cl)C(F)(Cl)Cl | 1,1,2-Trichlorotrifluoroethane | -3.077 | 1 | 187.375 | 0 | 0 | 1 | 0 | -3.04 |
CCC#N | Propionitrile | -0.269 | 1 | 55.08 | 0 | 0 | 0 | 23.79 | 0.28 |
OCC(O)CO | Glycerol | 0.688 | 1 | 92.094 | 3 | 0 | 2 | 60.69 | 1.12 |
CCCCOC | Methyl butyl ether | -1.072 | 1 | 88.15 | 0 | 0 | 3 | 9.23 | -0.99 |
CN(C)C(=O)C | N,N-Dimethylacetamide | 0.123 | 1 | 87.122 | 0 | 0 | 0 | 20.31 | 1.11 |
C=C | Ethylene | -0.815 | 1 | 28.054 | 0 | 0 | 0 | 0 | -0.4 |
CC(C)(C)CCO | 3,3-Dimethyl-1-butanol | -1.365 | 1 | 102.177 | 1 | 0 | 1 | 20.23 | -0.5 |
CC(C)SC(C)C | Diisopropylsulfide | -2.162 | 1 | 118.245 | 0 | 0 | 2 | 0 | -2.24 |
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC | Ethion | -5.471 | 1 | 384.487 | 0 | 0 | 12 | 36.92 | -5.54 |
CCCC(C)(C)CO | 2,2-Dimethylpentanol | -1.719 | 1 | 116.204 | 1 | 0 | 3 | 20.23 | -1.52 |
CCCOC | Methyl propyl ether | -0.718 | 1 | 74.123 | 0 | 0 | 2 | 9.23 | -0.39 |
CC(C)OC(=O)C | Isopropyl acetate | -1.191 | 1 | 102.133 | 0 | 0 | 1 | 26.3 | -0.55 |
ClC=C | Chloroethylene | -1.188 | 1 | 62.499 | 0 | 0 | 0 | 0 | -1.75 |
BrC(Br)(Br)Br | Tetrabromomethane | -4.063 | 1 | 331.627 | 0 | 0 | 0 | 0 | -3.14 |
CCCCCCCCC | Nonane | -3.678 | 1 | 128.259 | 0 | 0 | 6 | 0 | -5.88 |
CCCCCC(C)C | 2-Methylheptane | -3.308 | 1 | 114.232 | 0 | 0 | 4 | 0 | -5.08 |
CCC(O)C(C)C | 2-Methyl-3-pentanol | -1.308 | 1 | 102.177 | 1 | 0 | 2 | 20.23 | -0.7 |
CCCCCCC | Heptane | -2.97 | 1 | 100.205 | 0 | 0 | 4 | 0 | -4.53 |
CCCCCC(=O)C | 2-Heptanone | -1.554 | 1 | 114.188 | 0 | 0 | 4 | 17.07 | -1.45 |
COP(=O)(NC(C)=O)SC | Acephate | -0.416 | 1 | 183.169 | 1 | 0 | 3 | 55.4 | 0.54 |
CCCCSP(=O)(SCCCC)SCCCC | DEF | -4.074 | 1 | 314.522 | 0 | 0 | 12 | 17.07 | -5.14 |
CC=C(C)C | 2-Methy-2-Butene | -1.994 | 1 | 70.135 | 0 | 0 | 0 | 0 | -2.56 |
Subsets and Splits
Extract SMILES and Solubility
This query extracts SMILES strings and their predicted solubility, providing basic data retrieval rather than deep insights.