smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(O)c1O 31476231 QTFFUUQJZHEORK-UHFFFAOYSA-N 350.304 -1.162 10 30 FACC