pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.02	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]	O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-],O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]	mol9631	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]
4.01999998092651	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]	O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-],O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]	mol9631	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]
5.39	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]	O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-],O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]	mol9631	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]
8.24	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-],O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])c([O-])c1[N+](=O)[O-]	mol9631	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]
8.23999977111816	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-],O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])c([O-])c1[N+](=O)[O-]	mol9631	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]
8.27	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-],O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])c([O-])c1[N+](=O)[O-]	mol9631	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]