pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.21	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.17	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.6	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.23	Datawarrior	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.18	OCHEM	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.34	OCHEM	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.19	Baltruschat ChEMBL	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.17000007629395	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.66000008583069	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
3.73000001907349	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.29999995231628	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.14000010490417	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
4.03999996185303	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
3.5	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.20000004768372	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.24000000953674	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.16000008583069	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
3.11999988555908	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
4.32999992370606	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.47000002861023	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.21000003814697	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]