smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000085426901 553681617 /nfs/dbraw/zinc/68/16/17/553681617.db2.gz YDMBNDUHUNWWRP-VABKMULXSA-N 1 1 552.636 1.232 10 5 KDBEMO