pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.79	OCHEM	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol9151	O=C(O)C(Br)C(Br)C(=O)O
1.42999994754791	QSARToolbox	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol9151	O=C(O)C(Br)C(Br)C(=O)O
1.41999995708466	QSARToolbox	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol9151	O=C(O)C(Br)C(Br)C(=O)O
1.37999999523163	QSARToolbox	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol9151	O=C(O)C(Br)C(Br)C(=O)O
1.42	AttenGpKa training set	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol9151	O=C(O)C(Br)C(Br)C(=O)O
2.67	OCHEM	-1	-2	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	mol9151	O=C(O)C(Br)C(Br)C(=O)O
2.99000000953674	QSARToolbox	-1	-2	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	mol9151	O=C(O)C(Br)C(Br)C(=O)O
3.24000000953674	QSARToolbox	-1	-2	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	mol9151	O=C(O)C(Br)C(Br)C(=O)O
3.79999995231628	QSARToolbox	-1	-2	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	mol9151	O=C(O)C(Br)C(Br)C(=O)O
3.24	AttenGpKa training set	-1	-2	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	mol9151	O=C(O)C(Br)C(Br)C(=O)O