smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(CNC2CC[NH+](Cc3ccccc3)CC2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000013138415 553453811 /nfs/dbraw/zinc/45/38/11/553453811.db2.gz QVKKKURQHVHTQY-UHFFFAOYSA-N 1 3 522.715 3.869 50 10 KHCAHO