smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCC2(CC[N@@H+](Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2)CC1 ZINC000096268560 222107692 /nfs/dbraw/zinc/10/76/92/222107692.db2.gz PGFSKEXTNJTVQP-UHFFFAOYSA-N 2 1 357.376 3.531 40 5 FHBBMP