pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.3	IUPAC digitized pKa	0	-1	Nc1c(O)cccc1O	Nc1c([O-])cccc1O	mol3345	Nc1c(O)cccc1O
8.09	IUPAC digitized pKa	0	-1	Nc1c(O)cccc1O	Nc1c([O-])cccc1O	mol3345	Nc1c(O)cccc1O
9.35	IUPAC digitized pKa	0	-1	Nc1c(O)cccc1O	Nc1c([O-])cccc1O	mol3345	Nc1c(O)cccc1O
9.3000002	OCHEM	0	-1	Nc1c(O)cccc1O	Nc1c([O-])cccc1O	mol3345	Nc1c(O)cccc1O
9.30000019073486	QSARToolbox	0	-1	Nc1c(O)cccc1O	Nc1c([O-])cccc1O	mol3345	Nc1c(O)cccc1O
5.1	IUPAC digitized pKa	1	0	[NH3+]c1c(O)cccc1O	Nc1c(O)cccc1O	mol3345	Nc1c(O)cccc1O
5.0999999	OCHEM	1	0	[NH3+]c1c(O)cccc1O	Nc1c(O)cccc1O	mol3345	Nc1c(O)cccc1O
5.09999990463257	QSARToolbox	1	0	[NH3+]c1c(O)cccc1O	Nc1c(O)cccc1O	mol3345	Nc1c(O)cccc1O
11.6	IUPAC digitized pKa	-1	-2	Nc1c([O-])cccc1O	Nc1c([O-])cccc1[O-]	mol3345	Nc1c(O)cccc1O
11.58	IUPAC digitized pKa	-1	-2	Nc1c([O-])cccc1O	Nc1c([O-])cccc1[O-]	mol3345	Nc1c(O)cccc1O
11.3	OCHEM	-1	-2	Nc1c([O-])cccc1O	Nc1c([O-])cccc1[O-]	mol3345	Nc1c(O)cccc1O
11.6000003814697	QSARToolbox	-1	-2	Nc1c([O-])cccc1O	Nc1c([O-])cccc1[O-]	mol3345	Nc1c(O)cccc1O