smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc([O-])c(S(=O)(=O)[O-])c2oc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3c([O-])c1-2 ZINC000095910636 565178066 /nfs/dbraw/zinc/17/80/66/565178066.db2.gz PTYSSAGSVAYSDY-XFRIUUDKSA-N -3 1 486.407 -1.217 1 5 biogenic,in-vitro JABFML