smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+](C)(C)CC(=O)NNC(C(=O)Nc1ccc(Br)cc1)=C1C(=O)NC(=O)NC1=O ZINC000017211645 717112481 /nfs/dbraw/zinc/11/24/81/717112481.db2.gz LLMGQATWDSMFAQ-UHFFFAOYSA-O 1 1 468.288 -0.452 40 50 JBGBMO