pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.5	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
8.38	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
8.51	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
8.505	OCHEM	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
8.38000011444092	QSARToolbox	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
8.51000022888184	QSARToolbox	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
8.49	AttenGpKa training set	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1