pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.32	Baltruschat ChEMBL	2	1	CCCCNc1nc(NCCCC)[nH+]c(Nc2ccc([N+](=O)[O-])cc2)[nH+]1,CCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]c([NH2+]CCCC)n1,CCCCNc1nc(NCCCC)[nH+]c([NH2+]c2ccc([N+](=O)[O-])cc2)n1,CCCCNc1nc([NH2+]CCCC)nc([NH2+]c2ccc([N+](=O)[O-])cc2)n1,CCCC[NH2+]c1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]CCCC)n1,CCCCNc1nc([NH2+]c2ccc([N+](=O)[O-])cc2)nc(NCCCC)[nH+]1	CCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NCCCC)[nH+]1,CCCCNc1nc(NCCCC)[nH+]c(Nc2ccc([N+](=O)[O-])cc2)n1,CCCCNc1nc(NCCCC)nc([NH2+]c2ccc([N+](=O)[O-])cc2)n1,CCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]CCCC)n1	mol17856	CCCCNc1nc(NCCCC)nc(Nc2ccc([N+](=O)[O-])cc2)n1