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](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000039830433 563099253 /nfs/dbraw/zinc/09/92/53/563099253.db2.gz BTJVOUQWFXABOI-IHRRRGAJSA-N 2 1 430.554 -2.111 10 0 IAAEMP