pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.54	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12
0.53	Datawarrior	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12
0.52999997	OCHEM	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12
0.540000021457672	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12
0.680000007152557	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12
0.389999985694885	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12