pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.33	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccc(Br)cc1	O=C([O-])CSc1ccc(Br)cc1	mol10746	O=C(O)CSc1ccc(Br)cc1
3.54	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccc(Br)cc1	O=C([O-])CSc1ccc(Br)cc1	mol10746	O=C(O)CSc1ccc(Br)cc1
3.53999996185303	QSARToolbox	0	-1	O=C(O)CSc1ccc(Br)cc1	O=C([O-])CSc1ccc(Br)cc1	mol10746	O=C(O)CSc1ccc(Br)cc1
3.32999992370605	QSARToolbox	0	-1	O=C(O)CSc1ccc(Br)cc1	O=C([O-])CSc1ccc(Br)cc1	mol10746	O=C(O)CSc1ccc(Br)cc1
3.4365	AttenGpKa training set	0	-1	O=C(O)CSc1ccc(Br)cc1	O=C([O-])CSc1ccc(Br)cc1	mol10746	O=C(O)CSc1ccc(Br)cc1