smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(O)c2c(O)c3c(=O)cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c(O)cc(CO)c8c1c2c(c43)c(c56)c78 ZINC000003917574 552422228 /nfs/dbraw/zinc/42/22/28/552422228.db2.gz YXBUQQDFTYOHQI-UHFFFAOYSA-N -2 2 520.449 4.265 50 5 biogenic,in-vitro KIBALL