smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)ccc1[N+](=O)[O-] ZINC000050800125 221033698 /nfs/dbraw/zinc/03/36/98/221033698.db2.gz CQIQMLIPFGMUST-UHFFFAOYSA-N 1 3 360.458 2.192 50 5 FEBAHO