pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.162	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.178	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.149	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.138	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.13	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.124	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.121	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
5.54	OCHEM	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.26	OCHEM	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.59999990463257	QSARToolbox	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.16199994087219	QSARToolbox	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.55	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
10.5	QSARToolbox	-1	-2	O=C([O-])c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1[O-]	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
11.1999998092651	QSARToolbox	-1	-2	O=C([O-])c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1[O-]	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
10.43	AttenGpKa training set	-1	-2	O=C([O-])c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1[O-]	mol10045	O=C(O)c1cc(Br)cc(Br)c1O