smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(O)c(C[NH+]2CCN(C[C@H]3C[N@@H+](C(C)C)CCO3)CC2)c1 ZINC000121063614 442172776 /nfs/dbraw/zinc/17/27/76/442172776.db2.gz ZABHDVQAGYQOSA-IBGZPJMESA-N 2 1 347.503 1.927 10 10 EDCEMP