smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c2c(cc([C@@]34CCN(C)[C@]5(CCC(=O)N5c5c([O-])cccc53)C4=O)c1OC)[C@]13CCN4CCC[C@@]5(C=C[C@H]1N2C)CC(=O)O[C@]435 ZINC000058556820 562699252 /nfs/dbraw/zinc/69/92/52/562699252.db2.gz SFSFAWRKKRGBKI-ZLEWMSNTSA-N -1 3 652.748 3.192 10 10 in-vitro KGCEHM