smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000028824945 561970220 /nfs/dbraw/zinc/97/02/20/561970220.db2.gz JADMDVDOSPTJRL-ROWCBPRQSA-N 1 1 735.844 -2.647 1 5 KABFMO