pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.88	Baltruschat ChEMBL	4	3	CN1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)nc([NH+]3CC[NH+](C)CC3)[nH+]2)CC1,C[NH+]1CC[NH+](c2nc(Nc3ccc([N+](=O)[O-])cc3)nc([NH+]3CC[NH+](C)CC3)n2)CC1	C[NH+]1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)[nH+]c(N3CC[NH+](C)CC3)n2)CC1,C[NH+]1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CC[NH+](C)CC3)[nH+]2)CC1,C[NH+]1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)nc(N3CC[NH+](C)CC3)n2)CC1,C[NH+]1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)nc([NH+]3CC[NH+](C)CC3)n2)CC1	mol17848	CN1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCN(C)CC3)n2)CC1