smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[C@@H](O)[C@H]([C@H]([NH2+]c3ccc(-n4cc[nH+]c4C)cc3)C(C)C)C2)cc1 ZINC000257290844 568707156 /nfs/dbraw/zinc/70/71/56/568707156.db2.gz QEPALAOCIVNKDF-TWJOJJKGSA-N 2 2 434.584 4.513 40 10 IJCBLP