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)c1cnc(N2CCC3(CC2)CC[NH+](Cc2ccc(C)cc2)CC3)c(S(=O)(=O)F)c1 ZINC001164758890 721047462 /nfs/dbraw/zinc/04/74/62/721047462.db2.gz CSXRRHSUISDAFF-UHFFFAOYSA-N 1 0 475.586 3.717 20 70 JHIDRO