pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.12	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.32	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.1	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.15	Datawarrior	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
5.48	OCHEM	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
4.5	OCHEM	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.1500001	OCHEM	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.11	OCHEM	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.11999988555908	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.3199999332428	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.09999990463257	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.73000001907349	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.22000002861023	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.29999995231628	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.45000004768372	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.20000004768372	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
1.3400000333786	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
1.60000002384186	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.093333333	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
10.34	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
10.6	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
10.13	Datawarrior	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
10.3400001525879	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
10.1999998092651	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
9.89999961853027	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
10.35666667	AttenGpKa training set	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O