pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.073	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.1	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
3.93	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.07	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.12	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.68	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.017	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
3.947	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
3.91	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
3.873	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
3.854	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.09	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.08	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
3.94	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.0715	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.6	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.09000015258789	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.07000017166138	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.0	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.09999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.1100001335144	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.13000011444092	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
3.96000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
6.94999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.63000011444092	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
5.92000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.73000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.69999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.056666667	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1