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 |
|---|---|---|---|---|---|---|---|---|---|
CCCC(C)(O)CC | 3-Methyl-3-hexanol | -1.663 | 1 | 116.204 | 1 | 0 | 3 | 20.23 | -0.98 |
CCCCCCCC | Octane | -3.324 | 1 | 114.232 | 0 | 0 | 5 | 0 | -5.24 |
CCC=O | Propionaldehyde | -0.394 | 1 | 58.08 | 0 | 0 | 1 | 17.07 | 0.58 |
ClC(Cl)Cl | Trichloromethane | -1.812 | 1 | 119.378 | 0 | 0 | 0 | 0 | -1.17 |
CCCCC(CC)C=O | 2-Ethylhexanal | -2.232 | 1 | 128.215 | 0 | 0 | 5 | 17.07 | -2.13 |
CCC(CC)C=O | 2-Ethylbutanal | -1.523 | 1 | 100.161 | 0 | 0 | 3 | 17.07 | -1.52 |
CCCOCCC | Dipropyl ether | -1.426 | 1 | 102.177 | 0 | 0 | 4 | 9.23 | -1.62 |
CCCCCCCCCCCCCCO | 1-Tetradecanol | -4.231 | 1 | 214.393 | 1 | 0 | 12 | 20.23 | -5.84 |
NC(=O)N | Urea | 0.832 | 1 | 60.056 | 2 | 0 | 0 | 69.11 | 0.96 |
CCCC#C | 1-Pentyne | -1.446 | 1 | 68.119 | 0 | 0 | 1 | 0 | -1.64 |
CCCCCCCCCCCCCCCCCCO | 1-Octadecanol | -5.649 | 1 | 270.501 | 1 | 0 | 16 | 20.23 | -8.4 |
CC(C)CCOC=O | Isopentyl formate | -1.449 | 1 | 116.16 | 0 | 0 | 4 | 26.3 | -1.52 |
CCOP(=O)(OCC)OCC | Triethyl phosphate | -0.953 | 1 | 182.156 | 0 | 0 | 6 | 44.76 | 0.43 |
CC(C)N(=O)=O | 2-Nitropropane | -0.743 | 1 | 89.094 | 0 | 0 | 1 | 43.14 | -0.62 |
OCC(O)C(O)CO | Erythritol | 0.675 | 1 | 122.12 | 4 | 0 | 3 | 80.92 | 0.7 |
CNC(=O)C=C(C)OP(=O)(OC)OC | Azodrin | -0.949 | 1 | 223.165 | 1 | 0 | 5 | 73.86 | 0.651 |
CCC(C)C(C)C | 2,3-Dimethylpentane | -2.938 | 1 | 100.205 | 0 | 0 | 2 | 0 | -4.28 |
CCCCCC#C | 1-Heptyne | -2.155 | 1 | 96.173 | 0 | 0 | 3 | 0 | -3.01 |
ClCC(C)C | 1-Chloro-2-methylpropane | -1.924 | 1 | 92.569 | 0 | 0 | 1 | 0 | -2 |
CCCCCCCCCCCC(=O)OC | methyl laurate | -4.025 | 1 | 214.349 | 0 | 0 | 10 | 26.3 | -4.69 |
CCCSCCC | Di-n-propylsulfide | -2.307 | 1 | 118.245 | 0 | 0 | 4 | 0 | -2.58 |
CCCCCBr | 1-Bromopentane | -2.658 | 1 | 151.047 | 0 | 0 | 3 | 0 | -3.08 |
CCCC/C=C/C | trans-2-Heptene | -2.784 | 1 | 98.189 | 0 | 0 | 3 | 0 | -3.82 |
CC(Cl)(Cl)Cl | 1,1,1-Trichloroethane | -2.232 | 1 | 133.405 | 0 | 0 | 0 | 0 | -2 |
CCOCC | Diethyl ether | -0.718 | 1 | 74.123 | 0 | 0 | 2 | 9.23 | -0.09 |
COCOC | Dimethoxymethane | 0.092 | 1 | 76.095 | 0 | 0 | 2 | 18.46 | 0.48 |
CCC(C)O | Butan-2-ol | -0.616 | 1 | 74.123 | 1 | 0 | 1 | 20.23 | 0.47 |
C=CCS(=O)SCC=C | allicin | -2.045 | 1 | 162.279 | 0 | 0 | 5 | 17.07 | -0.83 |
CC(C)COC=O | Isobutyl formate | -1.095 | 1 | 102.133 | 0 | 0 | 3 | 26.3 | -1.01 |
CCCCCC | Hexane | -2.615 | 1 | 86.178 | 0 | 0 | 3 | 0 | -3.84 |
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br | Naled | -3.548 | 1 | 380.784 | 0 | 0 | 5 | 44.76 | -2.28 |
CC(C)CC(C)(C)O | 2,4-Dimethyl-2-pentanol | -1.647 | 1 | 116.204 | 1 | 0 | 2 | 20.23 | -0.92 |
CCC(C)(C)C | 2,2-Dimethylbutane | -2.584 | 1 | 86.178 | 0 | 0 | 0 | 0 | -3.55 |
C=CCC=C | 1,4-Pentadiene | -1.758 | 1 | 68.119 | 0 | 0 | 2 | 0 | -2.09 |
CCCCCC(O)CC | 3-Octanol | -2.033 | 1 | 130.231 | 1 | 0 | 5 | 20.23 | -1.98 |
CCCC(C)CO | 2-Methylpentanol | -1.381 | 1 | 102.177 | 1 | 0 | 3 | 20.23 | -1.11 |
CCCCC(C)(C)O | 2-Methyl-2-hexanol | -1.663 | 1 | 116.204 | 1 | 0 | 3 | 20.23 | -1.08 |
COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C | Methoprene | -4.795 | 1 | 310.478 | 0 | 0 | 10 | 35.53 | -5.19 |
CCOC(=O)CC | Ethyl propionate | -1.191 | 1 | 102.133 | 0 | 0 | 2 | 26.3 | -0.66 |
NC(N)=NC#N | 2-cyanoguanidine | 0.361 | 1 | 84.082 | 2 | 0 | 0 | 88.19 | -0.31 |
ClC(Cl)(Cl)N(=O)=O | Chloropicrin | -1.866 | 1 | 164.375 | 0 | 0 | 0 | 43.14 | -2 |
CCCCCCC(=O)OCC | Ethyl heptanoate | -2.608 | 1 | 158.241 | 0 | 0 | 6 | 26.3 | -2.74 |
COC(=O)C | Methyl acetate | -0.416 | 1 | 74.079 | 0 | 0 | 0 | 26.3 | 0.46 |
CCCC(O)C=C | 1-Hexene-3-ol | -1.199 | 1 | 100.161 | 1 | 0 | 3 | 20.23 | -0.59 |
CCCCOCCCC | Dibutyl ether | -2.135 | 1 | 130.231 | 0 | 0 | 6 | 9.23 | -1.85 |
CCCCCCCCCCCCO | 1-Dodecanol | -3.523 | 1 | 186.339 | 1 | 0 | 10 | 20.23 | -4.8 |
CCCC(C)(C)O | 2-Methyl-2-pentanol | -1.308 | 1 | 102.177 | 1 | 0 | 2 | 20.23 | -0.49 |
CCCCCC(C)(C)O | 2-Methyl-2-heptanol | -2.017 | 1 | 130.231 | 1 | 0 | 4 | 20.23 | -1.72 |
C | Methane | -0.636 | 0 | 16.043 | 0 | 0 | 0 | 0 | -0.9 |
CCC(C)C(=O)C | 3-Methyl-2-pentanone | -1.266 | 1 | 100.161 | 0 | 0 | 2 | 17.07 | -0.67 |
CN(=O)=O | Nitromethane | -0.042 | 1 | 61.04 | 0 | 0 | 0 | 43.14 | 0.26 |
CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl | Triallate | -4.578 | 1 | 304.67 | 0 | 0 | 4 | 20.31 | -4.88 |
C=CCCC=C | 1,5-Hexadiene | -2.112 | 1 | 82.146 | 0 | 0 | 3 | 0 | -2.68 |
CCCCC=C | 1-Hexene | -2.364 | 1 | 84.162 | 0 | 0 | 3 | 0 | -3.23 |
CCCCCCCC(=O)C | 2-Nonanone | -2.263 | 1 | 142.242 | 0 | 0 | 6 | 17.07 | -2.58 |
C#C | Ethyne | -0.252 | 1 | 26.038 | 0 | 0 | 0 | 0 | 0.29 |
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC | Mecarbam | -3.738 | 1 | 329.38 | 0 | 0 | 8 | 65.07 | -2.518 |
CC(Cl)CCl | 1,2-Dichloropropane | -1.794 | 1 | 112.987 | 0 | 0 | 1 | 0 | -1.6 |
CCCC=C(CC)C=O | 2-Ethyl-2-hexanal | -2.081 | 1 | 126.199 | 0 | 0 | 4 | 17.07 | -2.46 |
CCOP(=S)(OCC)SCCSCC | Disulfoton | -3.975 | 1 | 274.413 | 0 | 0 | 9 | 18.46 | -4.23 |
CCCCCCCCCCCCCCCO | 1-Pentadecanol | -4.586 | 1 | 228.42 | 1 | 0 | 13 | 20.23 | -6.35 |
CC(C)I | 2-Iodopropane | -2.486 | 1 | 169.993 | 0 | 0 | 0 | 0 | -2.09 |
CC(C)C(=O)C | 3-Methyl-2-butanone | -0.912 | 1 | 86.134 | 0 | 0 | 1 | 17.07 | -0.12 |
CCCCCCCCCCCCCCCC | Hexadecane | -6.159 | 1 | 226.448 | 0 | 0 | 13 | 0 | -8.4 |
CCCCCCC(=O)C | 2-Octanone | -1.909 | 1 | 128.215 | 0 | 0 | 5 | 17.07 | -2.05 |
CCCCCCCCC(=O)OC | Methyl nonanoate | -2.962 | 1 | 172.268 | 0 | 0 | 7 | 26.3 | -3.38 |
CCO | Ethanol | 0.02 | 1 | 46.069 | 1 | 0 | 0 | 20.23 | 1.1 |
CCCCCCCCBr | 1-Bromooctane | -3.721 | 1 | 193.128 | 0 | 0 | 6 | 0 | -5.06 |
CCC(O)CC | 3-Pentanol | -0.97 | 1 | 88.15 | 1 | 0 | 2 | 20.23 | -0.24 |
CC(C)CCCO | 4-Methylpentanol | -1.381 | 1 | 102.177 | 1 | 0 | 3 | 20.23 | -1.14 |
CCC(C)(C)O | 2-Methylbutan-2-ol | -0.954 | 1 | 88.15 | 1 | 0 | 1 | 20.23 | 0.15 |
CCOC=O | Ethyl formate | -0.402 | 1 | 74.079 | 0 | 0 | 2 | 26.3 | 0.15 |
CCCCS | Butanethiol | -1.676 | 1 | 90.191 | 1 | 0 | 2 | 0 | -2.18 |
ClC(=C(Cl)Cl)Cl | Tetrachloroethylene | -3.063 | 1 | 165.834 | 0 | 0 | 0 | 0 | -2.54 |
CCC(=O)CC | 3-Pentanone | -0.912 | 1 | 86.134 | 0 | 0 | 2 | 17.07 | -0.28 |
C=CC#N | Acrylonitrile | -0.354 | 1 | 53.064 | 0 | 0 | 0 | 23.79 | 0.15 |
CCCCC(=O)C | 2-Hexanone | -1.2 | 1 | 100.161 | 0 | 0 | 3 | 17.07 | -0.8 |
CCCCC(C)CC | 3-Methylheptane | -3.308 | 1 | 114.232 | 0 | 0 | 4 | 0 | -5.16 |
BrCCBr | 1,2-Dibromoethane | -2.102 | 1 | 187.862 | 0 | 0 | 1 | 0 | -1.68 |
COC(=O)C=C | Methyl acrylate | -0.878 | 1 | 86.09 | 0 | 0 | 1 | 26.3 | -0.22 |
CCC(O)(CC)CC | 3-Ethyl-3-pentanol | -1.663 | 1 | 116.204 | 1 | 0 | 3 | 20.23 | -0.85 |
CC(C)C(=O)C(C)C | 2,4-Dimethyl-3-pentanone | -1.752 | 1 | 114.188 | 0 | 0 | 2 | 17.07 | -1.3 |
CSSC | Dimethyldisulfide | -1.524 | 1 | 94.204 | 0 | 0 | 1 | 0 | -1.44 |
CCCCC(O)CC | 3-Heptanol | -1.678 | 1 | 116.204 | 1 | 0 | 4 | 20.23 | -1.47 |
CCCCC(CC)CO | 2-Ethyl-1-hexanol | -2.089 | 1 | 130.231 | 1 | 0 | 5 | 20.23 | -2.11 |
CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl | Diallate | -3.827 | 1 | 270.225 | 0 | 0 | 4 | 20.31 | -4.286 |
CN(C)C(=S)SSC(=S)N(C)C | Thiram | -2.444 | 1 | 240.444 | 0 | 0 | 0 | 6.48 | -3.9 |
CCCCCCCCCCO | 1-Decanol | -2.814 | 1 | 158.285 | 1 | 0 | 8 | 20.23 | -3.63 |
CCC(C)(C)CC | 3,3-Dimethylpentane | -2.938 | 1 | 100.205 | 0 | 0 | 2 | 0 | -4.23 |
CNC(=O)C(C)SCCSP(=O)(OC)(OC) | vamidothion | -1.446 | 1 | 287.343 | 1 | 0 | 8 | 64.63 | 1.144 |
CCCC=O | Butyraldehyde | -0.749 | 1 | 72.107 | 0 | 0 | 2 | 17.07 | -0.01 |
CCCC | Butane | -1.907 | 1 | 58.124 | 0 | 0 | 1 | 0 | -2.57 |
ClC(Cl)C(Cl)(Cl)Cl | Pentachloroethane | -3.382 | 1 | 202.295 | 0 | 0 | 0 | 0 | -2.6 |
CC(C)CO | 2-Methylpropan-1-ol | -0.672 | 1 | 74.123 | 1 | 0 | 1 | 20.23 | 0.1 |
ICI | Diiodomethane | -2.958 | 1 | 267.835 | 0 | 0 | 0 | 0 | -2.34 |
CCCC(O)CCC | 4-Heptanol | -1.678 | 1 | 116.204 | 1 | 0 | 4 | 20.23 | -1.4 |
CCCCCOC(=O)C | Pentyl acetate | -1.833 | 1 | 130.187 | 0 | 0 | 4 | 26.3 | -1.89 |
FC(F)(Cl)C(F)(F)Cl | 1,2-Dichlorotetrafluoroethane | -2.697 | 1 | 170.92 | 0 | 0 | 1 | 0 | -2.74 |
CC=CC=O | 2-butenal | -0.604 | 1 | 70.091 | 0 | 0 | 1 | 17.07 | 0.32 |
CN(C)C(=O)N(C)C | tetramethylurea | -0.495 | 1 | 116.164 | 0 | 0 | 0 | 23.55 | 0.94 |
Subsets and Splits
Extract SMILES and Solubility
This query extracts SMILES strings and their predicted solubility, providing basic data retrieval rather than deep insights.