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 |
|---|---|---|---|---|---|---|---|---|---|
CC(C)=CCCC(C)=CC(=O) | citral | -2.579 | 1 | 152.237 | 0 | 0 | 4 | 17.07 | -2.06 |
CCCC=C | 1-Pentene | -2.01 | 1 | 70.135 | 0 | 0 | 2 | 0 | -2.68 |
CCCCCCCCCCCCCC | Tetradecane | -5.45 | 1 | 198.394 | 0 | 0 | 11 | 0 | -7.96 |
CC(C)Cl | 2-Chloropropane | -1.585 | 1 | 78.542 | 0 | 0 | 0 | 0 | -1.41 |
CCC(C)CO | 2-Methylbutanol | -1.027 | 1 | 88.15 | 1 | 0 | 2 | 20.23 | -0.47 |
CCCCCCCCCC(C)O | 2-Undecanol | -3.096 | 1 | 172.312 | 1 | 0 | 8 | 20.23 | -2.94 |
CCOP(=S)(OCC)SCSCC | Phorate | -3.747 | 1 | 260.386 | 0 | 0 | 8 | 18.46 | -4.11 |
CCCCCCCO | 1-Heptanol | -1.751 | 1 | 116.204 | 1 | 0 | 5 | 20.23 | -1.81 |
CCCCCCCC(=O)OC | Methyl octanoate | -2.608 | 1 | 158.241 | 0 | 0 | 6 | 26.3 | -3.17 |
CCOP(=S)(OCC)SCSC(C)(C)C | Terbufos | -4.367 | 1 | 288.44 | 0 | 0 | 7 | 18.46 | -4.755 |
ClC(=C)Cl | 1,1-Dichloroethylene | -1.939 | 1 | 96.944 | 0 | 0 | 0 | 0 | -1.64 |
CCCCC=O | Valeraldehyde | -1.103 | 1 | 86.134 | 0 | 0 | 3 | 17.07 | -0.85 |
CCCCCCCI | 1-Iodoheptane | -3.904 | 1 | 226.101 | 0 | 0 | 5 | 0 | -4.81 |
OCCCC=C | 4-Pentene-1-ol | -0.791 | 1 | 86.134 | 1 | 0 | 3 | 20.23 | -0.15 |
CC(C)OC=O | Isopropyl formate | -0.684 | 1 | 88.106 | 0 | 0 | 2 | 26.3 | -0.63 |
CCCCCC(C)O | 2-Heptanol | -1.678 | 1 | 116.204 | 1 | 0 | 4 | 20.23 | -1.55 |
CCCCCCC#C | 1-Octyne | -2.509 | 1 | 110.2 | 0 | 0 | 4 | 0 | -3.66 |
CC(C)CCC(C)(C)C | 2,2,5-Trimethylhexane | -3.631 | 1 | 128.259 | 0 | 0 | 2 | 0 | -5.05 |
CCCC(=O)C | 2-Pentanone | -0.846 | 1 | 86.134 | 0 | 0 | 2 | 17.07 | -0.19 |
CCCOC(=O)CC | Methyl butyrate | -1.545 | 1 | 116.16 | 0 | 0 | 3 | 26.3 | -0.82 |
CCC(Br)(CC)C(=O)NC(N)=O | Carbromal | -2.198 | 1 | 237.097 | 2 | 0 | 3 | 72.19 | -2.68 |
CCCCC(=O)OCC | Pentyl propanoate | -1.899 | 1 | 130.187 | 0 | 0 | 4 | 26.3 | -2.25 |
CC(C)CCOC(=O)C | Isopentyl acetate | -1.817 | 1 | 130.187 | 0 | 0 | 3 | 26.3 | -1.92 |
CCCBr | 1-Bromopropane | -1.949 | 1 | 122.993 | 0 | 0 | 1 | 0 | -1.73 |
COP(=S)(OC)SCC(=O)N(C)C=O | Formothion | -2.087 | 1 | 257.273 | 0 | 0 | 6 | 55.84 | -1.995 |
NC(=S)N | Thiourea | 0.329 | 1 | 76.124 | 2 | 0 | 0 | 52.04 | 0.32 |
ClC(Cl)(Cl)C(Cl)(Cl)Cl | Hexachloroethane | -4.215 | 1 | 236.74 | 0 | 0 | 0 | 0 | -3.67 |
CCCN(=O)=O | 1-Nitropropane | -0.816 | 1 | 89.094 | 0 | 0 | 2 | 43.14 | -0.8 |
CCCOC(C)C | Propylisopropylether | -1.354 | 1 | 102.177 | 0 | 0 | 3 | 9.23 | -1.34 |
ClCCl | Dichloromethane | -1.156 | 1 | 84.933 | 0 | 0 | 0 | 0 | -0.63 |
COC=O | Methyl formate | -0.048 | 1 | 60.052 | 0 | 0 | 1 | 26.3 | 0.58 |
CC(C)C | 2-Methylpropane | -1.891 | 1 | 58.124 | 0 | 0 | 0 | 0 | -2.55 |
CCCCC | Pentane | -2.261 | 1 | 72.151 | 0 | 0 | 2 | 0 | -3.18 |
CCCC(=C)C | 2-Methyl-1-Pentene | -2.348 | 1 | 84.162 | 0 | 0 | 2 | 0 | -3.03 |
CC(C)C(C)C(C)C | 2,3,4-Trimethylpentane | -3.276 | 1 | 114.232 | 0 | 0 | 2 | 0 | -4.8 |
CCCCCCCCC=C | 1-Decene | -3.781 | 1 | 140.27 | 0 | 0 | 7 | 0 | -5.51 |
CC(=O)OCC(COC(=O)C)OC(=O)C | Glyceryl triacetate | -1.285 | 1 | 218.205 | 0 | 0 | 5 | 78.9 | -0.6 |
CCCCCCCBr | 1-Bromoheptane | -3.366 | 1 | 179.101 | 0 | 0 | 5 | 0 | -4.43 |
CCOC(=O)CC(=O)OCC | Malonic acid diethylester | -1.413 | 1 | 160.169 | 0 | 0 | 4 | 52.6 | -0.82 |
CC/C=C/C | trans-2-Pentene | -2.076 | 1 | 70.135 | 0 | 0 | 1 | 0 | -2.54 |
ClC=C(Cl)Cl | Trichloroethylene | -2.312 | 1 | 131.389 | 0 | 0 | 0 | 0 | -1.96 |
CO | Methanol | 0.441 | 1 | 32.042 | 1 | 0 | 0 | 20.23 | 1.57 |
CCC(=O)C | 2-Butanone | -0.491 | 1 | 72.107 | 0 | 0 | 1 | 17.07 | 0.52 |
CCCCCCO | 1-Hexanol | -1.397 | 1 | 102.177 | 1 | 0 | 4 | 20.23 | -1.24 |
CCCCCCl | 1-Chloropentane | -2.294 | 1 | 106.596 | 0 | 0 | 3 | 0 | -2.73 |
C=CC=C | 1,3-Butadiene | -1.376 | 1 | 54.092 | 0 | 0 | 1 | 0 | -1.87 |
CCCOC(=O)C | Propyl acetate | -1.125 | 1 | 102.133 | 0 | 0 | 2 | 26.3 | -0.72 |
NC(=O)CCl | chloroacetamide | -0.106 | 1 | 93.513 | 1 | 0 | 1 | 43.09 | -0.02 |
CCCCCC=O | Caproaldehyde | -1.457 | 1 | 100.161 | 0 | 0 | 4 | 17.07 | -1.3 |
CC(C)=CCC/C(C)=C\CO | Nerol | -2.603 | 1 | 154.253 | 1 | 0 | 4 | 20.23 | -2.46 |
CCN(=O)=O | Nitroethane | -0.462 | 1 | 75.067 | 0 | 0 | 1 | 43.14 | -0.22 |
CCCC(C)(COC(N)=O)COC(N)=O | Meprobamate | -1.376 | 1 | 218.253 | 2 | 0 | 6 | 104.64 | -1.807 |
CI | Iodomethane | -1.646 | 1 | 141.939 | 0 | 0 | 0 | 0 | -1 |
CCCCC(=O)CCCC | 5-Nonanone | -2.329 | 1 | 142.242 | 0 | 0 | 6 | 17.07 | -2.58 |
CCC(C)CC | 3-Methylpentane | -2.6 | 1 | 86.178 | 0 | 0 | 2 | 0 | -3.68 |
ClCC#N | Chloroacetonitrile | -0.448 | 1 | 75.498 | 0 | 0 | 0 | 23.79 | -0.092 |
CCCCCCCCC(=O)OCC | Ethyl nonanoate | -3.316 | 1 | 186.295 | 0 | 0 | 8 | 26.3 | -3.8 |
CCC(C)Cl | 2-Chlorobutane | -1.94 | 1 | 92.569 | 0 | 0 | 1 | 0 | -1.96 |
CCCCC#C | 1-Hexyne | -1.801 | 1 | 82.146 | 0 | 0 | 2 | 0 | -2.36 |
CCCCCCCC#C | 1-Nonyne | -2.864 | 1 | 124.227 | 0 | 0 | 5 | 0 | -4.24 |
CC(C)OC(C)C | Diisopropyl ether | -1.281 | 1 | 102.177 | 0 | 0 | 2 | 9.23 | -1.1 |
CNN | Methyl hydrazine | 0.543 | 1 | 46.073 | 2 | 0 | 0 | 38.05 | 1.34 |
CC#C | Propyne | -0.672 | 1 | 40.065 | 0 | 0 | 0 | 0 | -0.41 |
CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C | Propetamphos | -2.826 | 1 | 281.314 | 1 | 0 | 7 | 56.79 | -3.408 |
C=CC=O | Acrolein | -0.184 | 1 | 56.064 | 0 | 0 | 1 | 17.07 | 0.57 |
CCCCl | 1-Chloropropane | -1.585 | 1 | 78.542 | 0 | 0 | 1 | 0 | -1.47 |
CCOC(=O)C | Ethyl acetate | -0.77 | 1 | 88.106 | 0 | 0 | 1 | 26.3 | -0.04 |
CCCC(C)(C)C | 2,2-Dimethylpentane | -2.938 | 1 | 100.205 | 0 | 0 | 1 | 0 | -4.36 |
CCCCOC(=O)CCCCCCCCC(=O)OCCCC | dibutyl sebacate | -4.726 | 1 | 314.466 | 0 | 0 | 15 | 52.6 | -3.896 |
CC(=C)C=C | 2-Methyl-1,3-Butadiene | -1.714 | 1 | 68.119 | 0 | 0 | 1 | 0 | -2.03 |
CC(C)=CCCC(O)(C)C=C | linalool | -2.399 | 1 | 154.253 | 1 | 0 | 4 | 20.23 | -1.99 |
OCC(O)C(O)C(O)C(O)CO | mannitol | 0.647 | 1 | 182.172 | 6 | 0 | 5 | 121.38 | 0.06 |
CCCC(=O)CCC | 4-Heptanone | -1.62 | 1 | 114.188 | 0 | 0 | 4 | 17.07 | -1.3 |
CC(=O)C(C)(C)C | 3,3-Dimethyl-2-butanone | -1.25 | 1 | 100.161 | 0 | 0 | 0 | 17.07 | -0.72 |
ClC(Cl)(Cl)C#N | Trichloroacetonitrile | -2.019 | 1 | 144.388 | 0 | 0 | 0 | 23.79 | -2.168 |
CCCCCCCCC(=O)C | 2-Decanone | -2.617 | 1 | 156.269 | 0 | 0 | 7 | 17.07 | -3.3 |
CSC | Dimethyl sulfide | -0.758 | 1 | 62.137 | 0 | 0 | 0 | 0 | -0.45 |
CCOC(=O)N | O-Ethyl carbamate | -0.218 | 1 | 89.094 | 1 | 0 | 1 | 52.32 | 0.85 |
CC(C)C(O)C(C)C | 2,4-Dimethyl-3-pentanol | -1.647 | 1 | 116.204 | 1 | 0 | 2 | 20.23 | -1.22 |
CCCCBr | 1-Bromobutane | -2.303 | 1 | 137.02 | 0 | 0 | 2 | 0 | -2.37 |
CC(C)CC(=O)C | 4-Methyl-2-pentanone | -1.184 | 1 | 100.161 | 0 | 0 | 2 | 17.07 | -0.74 |
OCC(O)C(O)C(O)C(O)CO | Sorbitol | 0.647 | 1 | 182.172 | 6 | 0 | 5 | 121.38 | 1.09 |
CCS | Ethanethiol | -0.968 | 1 | 62.137 | 1 | 0 | 0 | 0 | -0.6 |
ClCC(Cl)Cl | 1,1,2-Trichloroethane | -1.961 | 1 | 133.405 | 0 | 0 | 1 | 0 | -1.48 |
CCCCCCCCl | 1-Chloroheptane | -3.003 | 1 | 134.65 | 0 | 0 | 5 | 0 | -4 |
ClC(Cl)C(Cl)Cl | 1,1,2,2-Tetrachloroethane | -2.549 | 1 | 167.85 | 0 | 0 | 1 | 0 | -1.74 |
CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl | Dimecron | -2.426 | 1 | 299.691 | 0 | 0 | 8 | 65.07 | 0.523 |
CCCCCCCl | 1-Chlorohexane | -2.648 | 1 | 120.623 | 0 | 0 | 4 | 0 | -3.12 |
CCCCCCCCCCCCCCCCCCCCCCCCCC | hexacosane | -9.702 | 1 | 366.718 | 0 | 0 | 23 | 0 | -8.334 |
CC(Cl)Cl | 1,1-Dichloroethane | -1.576 | 1 | 98.96 | 0 | 0 | 0 | 0 | -1.29 |
ClC(Cl)(Cl)Cl | Tetrachloromethane | -2.607 | 1 | 153.823 | 0 | 0 | 0 | 0 | -2.31 |
COC(C)(C)C | Methyl t-butyl ether | -0.984 | 1 | 88.15 | 0 | 0 | 0 | 9.23 | -0.24 |
CCCCCCCCCCCCCCCCO | 1-Hexadecanol | -4.94 | 1 | 242.447 | 1 | 0 | 14 | 20.23 | -7 |
CCC(C)(C)CO | 2,2-Dimethyl-1-butanol | -1.365 | 1 | 102.177 | 1 | 0 | 2 | 20.23 | -1.04 |
CCCOC(=O)CCC | Ethyl pentanoate | -1.899 | 1 | 130.187 | 0 | 0 | 4 | 26.3 | -1.75 |
CCCOC=O | Propyl formate | -0.757 | 1 | 88.106 | 0 | 0 | 3 | 26.3 | -0.49 |
CC(C)CC(C)C | 2,4-Dimethylpentane | -2.938 | 1 | 100.205 | 0 | 0 | 2 | 0 | -4.26 |
CCCCCCCCCC(=O)OCC | Ethyl decanoate | -3.671 | 1 | 200.322 | 0 | 0 | 9 | 26.3 | -4.1 |
CCCOCC | Ethyl propyl ether | -1.072 | 1 | 88.15 | 0 | 0 | 3 | 9.23 | -0.66 |
CC(C)O | 2-Propanol | -0.261 | 1 | 60.096 | 1 | 0 | 0 | 20.23 | 0.43 |
Subsets and Splits
Extract SMILES and Solubility
This query extracts SMILES strings and their predicted solubility, providing basic data retrieval rather than deep insights.