pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.07	IUPAC digitized pKa	0	-1	O=C(O)c1cc(=O)[nH]c(=O)[nH]1	O=C([O-])c1cc(=O)[nH]c(=O)[nH]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
1.8	IUPAC digitized pKa	0	-1	O=C(O)c1cc(=O)[nH]c(=O)[nH]1	O=C([O-])c1cc(=O)[nH]c(=O)[nH]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
2.4	IUPAC digitized pKa	0	-1	O=C(O)c1cc(=O)[nH]c(=O)[nH]1	O=C([O-])c1cc(=O)[nH]c(=O)[nH]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
2.8	AttenGpKa training set	0	-1	O=C(O)c1cc(=O)[nH]c(=O)[nH]1	O=C([O-])c1cc(=O)[nH]c(=O)[nH]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
9.45	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(=O)[nH]c(=O)[nH]1	O=C([O-])c1cc(=O)[nH]c(=O)[n-]1,O=C([O-])c1cc(=O)[n-]c(=O)[nH]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
9.55	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(=O)[nH]c(=O)[nH]1	O=C([O-])c1cc(=O)[nH]c(=O)[n-]1,O=C([O-])c1cc(=O)[n-]c(=O)[nH]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
7.0	QSARToolbox	-1	-2	O=C([O-])c1cc(=O)[nH]c(=O)[nH]1	O=C([O-])c1cc(=O)[nH]c(=O)[n-]1,O=C([O-])c1cc(=O)[n-]c(=O)[nH]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
13.0	AttenGpKa training set	-2	-3	O=C([O-])c1cc(=O)[nH]c(=O)[n-]1,O=C([O-])c1cc(=O)[n-]c(=O)[nH]1	O=C([O-])c1cc(=O)[n-]c(=O)[n-]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1