pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.23	IUPAC digitized pKa	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1O	O=C([O-])c1ccc([N+](=O)[O-])cc1O	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
2.31	IUPAC digitized pKa	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1O	O=C([O-])c1ccc([N+](=O)[O-])cc1O	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
1.83	Datawarrior	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1O	O=C([O-])c1ccc([N+](=O)[O-])cc1O	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
1.87	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1O	O=C([O-])c1ccc([N+](=O)[O-])cc1O	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
2.27	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1O	O=C([O-])c1ccc([N+](=O)[O-])cc1O	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
2.23000001907349	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1O	O=C([O-])c1ccc([N+](=O)[O-])cc1O	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
2.30999994277954	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1O	O=C([O-])c1ccc([N+](=O)[O-])cc1O	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
10.32	Datawarrior	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])cc1O	O=C([O-])c1ccc([N+](=O)[O-])cc1[O-]	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
10.3199996948242	QSARToolbox	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])cc1O	O=C([O-])c1ccc([N+](=O)[O-])cc1[O-]	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O