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+]1(CC(=O)NN=c2c3ccccc3[nH]c3ccccc32)CCOCC1 ZINC000004608107 717098584 /nfs/dbraw/zinc/09/85/84/717098584.db2.gz VFMDZWDOZBQGGT-UHFFFAOYSA-O 1 0 351.430 2.308 50 50 FEGARO