pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.42	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])cc1[N+](=O)[O-]	mol1816	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
5.48	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])cc1[N+](=O)[O-]	mol1816	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
5.42000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])cc1[N+](=O)[O-]	mol1816	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
6.57999992370606	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])cc1[N+](=O)[O-]	mol1816	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
5.47	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])cc1[N+](=O)[O-]	mol1816	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]