smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1N=CNC(=O)C1C1CCC1 217716770 171181915 /nfs/dbraw/zinc/18/19/15/171181915.db2.gz JEDPBMATZKIXIZ-UHFFFAOYSA-N 0 1 166.180 1.155 40 70 ADIBMN