smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc(CC23CN4CC(C[NH+](C2)CC4)/C3=N\N=C2/C3CN4CC2(Cc2ccccc2)C[N@H+](C3)CC4)cc1 ZINC000022938940 553768177 /nfs/dbraw/zinc/76/81/77/553768177.db2.gz XCAOLZVVOKXBBD-BNRZXNFUSA-N 2 1 508.714 2.764 40 30 KFEBMP