smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)c2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(OC)cc2)cc1 ZINC000077271689 568924281 /nfs/dbraw/zinc/92/42/81/568924281.db2.gz ORTUTEQLHXVWNO-UHFFFAOYSA-N -2 1 418.401 4.119 10 0 in-vitro HIAEML