compound_id stringclasses 10
values | smiles stringclasses 10
values | binding_energy_kcal_mol float64 -8.7 -6.5 | molecular_weight_da float64 136 258 |
|---|---|---|---|
CMPD001 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | -8.7 | 258.3 |
CMPD002 | CCN(CC)CCOc1ccc(C)cc1 | -7.9 | 221.3 |
CMPD003 | CC(=O)Nc1ccc(O)cc1 | -7.4 | 151.2 |
CMPD004 | COc1ccc(CCN)cc1OC | -8.1 | 181.2 |
CMPD005 | CC(C)c1ccc(C(C)C)cc1O | -6.8 | 206.3 |
CMPD006 | O=C(O)c1ccccc1O | -7.2 | 138.1 |
CMPD007 | CC1=CC(=O)C=CC1=O | -6.5 | 136.2 |
CMPD008 | CN1C(=O)N(C)c2ncn(C)c2C1=O | -7.7 | 194.2 |
CMPD009 | CC(C)NCC(O)c1ccc(O)cc1 | -8.4 | 211.3 |
CMPD010 | COc1ccc2[nH]c(C)cc2c1 | -7.6 | 161.2 |
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