pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.66	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O	mol10075	O=C(O)c1cc(Br)ccc1O
2.75	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O	mol10075	O=C(O)c1cc(Br)ccc1O
2.627	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O	mol10075	O=C(O)c1cc(Br)ccc1O
2.61	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O	mol10075	O=C(O)c1cc(Br)ccc1O
2.638	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O	mol10075	O=C(O)c1cc(Br)ccc1O
2.615	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O	mol10075	O=C(O)c1cc(Br)ccc1O
2.602	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O	mol10075	O=C(O)c1cc(Br)ccc1O
2.6	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O	mol10075	O=C(O)c1cc(Br)ccc1O
2.598	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O	mol10075	O=C(O)c1cc(Br)ccc1O
2.62	OCHEM	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O	mol10075	O=C(O)c1cc(Br)ccc1O
5.18	OCHEM	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O	mol10075	O=C(O)c1cc(Br)ccc1O
2.6435	OCHEM	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O	mol10075	O=C(O)c1cc(Br)ccc1O
2.66000008583069	QSARToolbox	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O	mol10075	O=C(O)c1cc(Br)ccc1O
2.62700009346008	QSARToolbox	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O	mol10075	O=C(O)c1cc(Br)ccc1O
2.60999989509583	QSARToolbox	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O	mol10075	O=C(O)c1cc(Br)ccc1O
2.646666667	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O	mol10075	O=C(O)c1cc(Br)ccc1O
12.8	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
12.85	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
12.8000001907349	QSARToolbox	-1	-2	O=C([O-])c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
12.8500003814697	QSARToolbox	-1	-2	O=C([O-])c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O