pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.3	IUPAC digitized pKa	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
1.87	IUPAC digitized pKa	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
2.16	Datawarrior	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
2.23	OCHEM	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
2.1600001	OCHEM	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
2.86999988555908	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
1.82000005245209	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
1.79999995231628	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
1.973333333	AttenGpKa training set	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.35	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.3	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.33	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.27	Datawarrior	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.3000001907349	QSARToolbox	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.25	QSARToolbox	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.289999961853	QSARToolbox	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.285	AttenGpKa training set	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O