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)(CCCl)[NH2+]CCC(=O)[O-] 169309021 717155515 /nfs/dbraw/zinc/15/55/15/717155515.db2.gz NJCXMXANYJYNJM-UHFFFAOYSA-O 1 1 195.670 0.281 1 50 ACGFMO