smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1O[C@H](C)[C@H]2O[C@@]3(O)CC(=O)c4c([O-])c5c6c7c4c3c3c4c(c([O-])c1c32)C(=O)C[C@](O)(O[C@@H]6[C@@H](C)O[C@@H]5C)c47 ZINC000004095732 560193552 /nfs/dbraw/zinc/19/35/52/560193552.db2.gz HNUPXDLGAHSVEQ-YSPTYUJLSA-N -2 3 546.528 3.969 10 5 in-vitro KHBEHL