pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.46000003814697	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol22578	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
6.63	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol22578	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
4.46	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol22578	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2