pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.48	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.62	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.5	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.67	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.36	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.3	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.49000000953674	QSARToolbox	-1	-2	O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.67000007629395	QSARToolbox	-1	-2	O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.9300000667572	QSARToolbox	-1	-2	O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.6800000667572	QSARToolbox	-1	-2	O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.46	AttenGpKa training set	-1	-2	O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.97	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.95	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.7	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.67	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.59	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.41	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.47	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
12.0	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.96	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
12.23	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.7399997711182	QSARToolbox	-2	-3	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.8999996185303	QSARToolbox	-2	-3	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.5699996948242	QSARToolbox	-2	-3	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
12.6000003814697	QSARToolbox	-2	-3	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.4200000762939	QSARToolbox	-2	-3	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
12.01	AttenGpKa training set	-2	-3	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O