pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.458	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.46	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.36	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
3.5	Datawarrior	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.48	OCHEM	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.459	OCHEM	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.46000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.45800018310547	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.3600001335144	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O