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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 |
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Dataset Card for ESol (Estimated Solubility) Dataset
Dataset Summary
The ESOL dataset is designed for estimating the aqueous solubility of chemical compounds directly from their molecular structure. This dataset includes 2,874 experimentally measured solubility values. The most significant features for predicting solubility include calculated octanol-water partition coefficient (logP), molecular weight, the proportion of heavy atoms in aromatic systems, and the number of rotatable bonds.
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