pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.01	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c([N+](=O)[O-])cccc2c1	Nc1ccc2c([N+](=O)[O-])cccc2c1	mol1211	Nc1ccc2c([N+](=O)[O-])cccc2c1
3.16	Datawarrior	1	0	[NH3+]c1ccc2c([N+](=O)[O-])cccc2c1	Nc1ccc2c([N+](=O)[O-])cccc2c1	mol1211	Nc1ccc2c([N+](=O)[O-])cccc2c1
3.1600001	OCHEM	1	0	[NH3+]c1ccc2c([N+](=O)[O-])cccc2c1	Nc1ccc2c([N+](=O)[O-])cccc2c1	mol1211	Nc1ccc2c([N+](=O)[O-])cccc2c1
3.16000008583069	QSARToolbox	1	0	[NH3+]c1ccc2c([N+](=O)[O-])cccc2c1	Nc1ccc2c([N+](=O)[O-])cccc2c1	mol1211	Nc1ccc2c([N+](=O)[O-])cccc2c1
3.09999990463257	QSARToolbox	1	0	[NH3+]c1ccc2c([N+](=O)[O-])cccc2c1	Nc1ccc2c([N+](=O)[O-])cccc2c1	mol1211	Nc1ccc2c([N+](=O)[O-])cccc2c1