pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
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-]	mol22651	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O
1.48	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-]	mol22651	O=C(O)[C@@H](Br)[C@@H](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-]	mol22651	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O
2.97	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-]	mol22651	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O