smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1[nH][nH]c2cc(=O)[nH]c(=O)c1-2 100165474 169303314 /nfs/dbraw/zinc/30/33/14/169303314.db2.gz RWHCQACUVWSYNC-UHFFFAOYSA-N 0 2 166.140 -0.049 50 10 ABCALN