smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c(C)c2c([O-])c3c(cc2cc1O)C(=O)c1cc(OC)cc([O-])c1C3=O ZINC000004654709 560199114 /nfs/dbraw/zinc/19/91/14/560199114.db2.gz IPQJRJBZGLDTMW-UHFFFAOYSA-N -2 3 408.362 2.836 10 10 in-vitro HFCEHL