pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.33	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.373	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.38	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.29	OCHEM	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.3515	OCHEM	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.8	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.379999995231628	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.419999986886978	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.477666667	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1