smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(=O)n2c1CCC2 100136523 QBJAUKHFUPLZNQ-UHFFFAOYSA-N 341.263 0.810 70 30 ECIC