pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.1	Baltruschat ChEMBL	2	1	Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=[NH2+])NO)s1,Cc1c[nH+]c([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO)s1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=[NH2+])NO)s1	Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO)s1,Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO)s1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=[NH2+])NO)s1	mol20306	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO)s1