pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.426	IUPAC digitized pKa	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.422	IUPAC digitized pKa	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.48	IUPAC digitized pKa	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.43	Datawarrior	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.44	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.41	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
4.39	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.4300001	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.42	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.435	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.40000009536743	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.4300000667572	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.44000005722046	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.48000001907349	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.94000005722046	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.45000004768372	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.27999997138977	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.42000007629395	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
4.32999992370606	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.80999994277954	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
4.53999996185303	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.50999999046326	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1