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(CCOc2ccccc2/C=C(\C#N)c2noc3ccccc32)CCOCC1 ZINC000042963801 717128183 /nfs/dbraw/zinc/12/81/83/717128183.db2.gz OPSYLCOYHSXHJY-KNTRCKAVSA-N 1 0 390.463 3.748 1 50 GHGFRO