smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C1CC[NH+](CCCOc2ccc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)CC1 ZINC000008762113 554661705 /nfs/dbraw/zinc/66/17/05/554661705.db2.gz JDFGIAMGXCGAPW-UHFFFAOYSA-N 2 1 496.608 3.571 50 5 JHBAMP