pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.05	Baltruschat ChEMBL	2	1	CCN(CC)c1nc(N(CC)CC)[nH+]c(Nc2ccc([N+](=O)[O-])cc2)[nH+]1,CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH+](CC)CC)[nH+]1,CCN(CC)c1nc([NH2+]c2ccc([N+](=O)[O-])cc2)nc(N(CC)CC)[nH+]1,CCN(CC)c1nc([NH+](CC)CC)nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]1,CC[NH+](CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH+](CC)CC)n1,CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]c([NH+](CC)CC)n1,CCN(CC)c1nc([NH2+]c2ccc([N+](=O)[O-])cc2)nc([NH+](CC)CC)n1	CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]c(N(CC)CC)n1,CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N(CC)CC)[nH+]1,CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH+](CC)CC)n1,CCN(CC)c1nc([NH2+]c2ccc([N+](=O)[O-])cc2)nc(N(CC)CC)n1	mol17858	CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N(CC)CC)n1