pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.61	IUPAC digitized pKa	1	0	Nc1ccc([N+](=O)[O-])cc1[NH3+],Nc1cc([N+](=O)[O-])ccc1[NH3+]	Nc1ccc([N+](=O)[O-])cc1N	mol5987	Nc1ccc([N+](=O)[O-])cc1N
2.60999989509583	QSARToolbox	1	0	Nc1ccc([N+](=O)[O-])cc1[NH3+],Nc1cc([N+](=O)[O-])ccc1[NH3+]	Nc1ccc([N+](=O)[O-])cc1N	mol5987	Nc1ccc([N+](=O)[O-])cc1N
1.38999998569489	QSARToolbox	1	0	Nc1ccc([N+](=O)[O-])cc1[NH3+],Nc1cc([N+](=O)[O-])ccc1[NH3+]	Nc1ccc([N+](=O)[O-])cc1N	mol5987	Nc1ccc([N+](=O)[O-])cc1N
3.17000007629395	QSARToolbox	1	0	Nc1ccc([N+](=O)[O-])cc1[NH3+],Nc1cc([N+](=O)[O-])ccc1[NH3+]	Nc1ccc([N+](=O)[O-])cc1N	mol5987	Nc1ccc([N+](=O)[O-])cc1N
-2.75	QSARToolbox	2	1	[NH3+]c1ccc([N+](=O)[O-])cc1[NH3+]	Nc1ccc([N+](=O)[O-])cc1[NH3+],Nc1cc([N+](=O)[O-])ccc1[NH3+]	mol5987	Nc1ccc([N+](=O)[O-])cc1N