pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.9	IUPAC digitized pKa	0	-1	O=C(O)c1cc[n+]([O-])cc1	O=C([O-])c1cc[n+]([O-])cc1	mol1296	O=C(O)c1cc[n+]([O-])cc1
2.86	Datawarrior	0	-1	O=C(O)c1cc[n+]([O-])cc1	O=C([O-])c1cc[n+]([O-])cc1	mol1296	O=C(O)c1cc[n+]([O-])cc1
2.8599999	OCHEM	0	-1	O=C(O)c1cc[n+]([O-])cc1	O=C([O-])c1cc[n+]([O-])cc1	mol1296	O=C(O)c1cc[n+]([O-])cc1
2.85999989509583	QSARToolbox	0	-1	O=C(O)c1cc[n+]([O-])cc1	O=C([O-])c1cc[n+]([O-])cc1	mol1296	O=C(O)c1cc[n+]([O-])cc1
-0.479999989271164	QSARToolbox	1	0	O=C(O)c1cc[n+](O)cc1	O=C(O)c1cc[n+]([O-])cc1	mol1296	O=C(O)c1cc[n+]([O-])cc1