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)CN1CC[NH2+][C@H](CCCNC(N)=[NH2+])C1=O)C(=O)c1nccs1 ZINC000029125329 563094686 /nfs/dbraw/zinc/09/46/86/563094686.db2.gz AWIQGIMATAEJMQ-QWHCGFSZSA-N 3 1 480.599 -2.282 1 30 JAEFMP