pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.462	IUPAC digitized pKa	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.473	IUPAC digitized pKa	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.51	IUPAC digitized pKa	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.47	Datawarrior	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.46	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.4	OCHEM	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
4.33	OCHEM	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.465	OCHEM	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.45000004768372	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.46000003814697	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
2.45000004768372	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.47000002861023	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.50999999046326	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
4.3899998664856	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.40000009536743	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.96000003814697	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.34999990463257	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.90000009536743	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.5	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.57999992370605	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.49000000953674	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
4.57999992370606	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.516666667	AttenGpKa training set	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1