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)NC(=O)CCC(=O)[O-] 95552828 717138604 /nfs/dbraw/zinc/13/86/04/717138604.db2.gz KROAGZBLPYISKS-UHFFFAOYSA-O 0 0 175.208 -0.411 1 50 ABGFRN