smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC(=O)CC/C(CC(=O)C(C)(C)C)=N/NC(=O)C[N+](C)(C)C)cc1C ZINC000005684178 717101132 /nfs/dbraw/zinc/10/11/32/717101132.db2.gz MTUJGAHUSAUSDG-PLRJNAJWSA-O 1 0 417.574 3.206 50 50 HGGARO