pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.32	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1	mol9632	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
3.3199999332428	QSARToolbox	0	-1	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1	mol9632	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
3.46	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1	mol9632	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
9.86	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])c([O-])c([N+](=O)[O-])c1	mol9632	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
9.85999965667725	QSARToolbox	-1	-2	O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])c([O-])c([N+](=O)[O-])c1	mol9632	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
9.845	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])c([O-])c([N+](=O)[O-])c1	mol9632	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1