pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.6	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.73	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.85	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.96	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
3.07	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.94	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.82	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.935	OCHEM	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.8199999332428	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.5	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
3.5	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.67000007629395	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
4.0	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.75	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
5.78000020980835	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
5.76000022888184	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.745	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1