pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.62	IUPAC digitized pKa	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	mol12258	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
4.2	Datawarrior	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	mol12258	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
4.1999998	OCHEM	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	mol12258	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
4.21999979019165	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	mol12258	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
4.19999980926514	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	mol12258	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
4.23000001907349	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	mol12258	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21