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 |
|---|---|---|---|---|---|---|---|---|---|
C1CCCCCC1 | Cycloheptane | -2.916 | 2 | 98.189 | 0 | 1 | 0 | 0 | -3.51 |
OC1CCCCCC1 | Cycloheptanol | -1.7 | 1 | 114.188 | 1 | 1 | 0 | 20.23 | -0.88 |
Subsets and Splits
Extract SMILES and Solubility
This query extracts SMILES strings and their predicted solubility, providing basic data retrieval rather than deep insights.