pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.91999995708466	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@H]1C(=O)O	O=C(O)[C@H]1O[C@H]1C(=O)[O-]	mol13565	O=C(O)[C@H]1O[C@H]1C(=O)O
2.015	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@H]1C(=O)O	O=C(O)[C@H]1O[C@H]1C(=O)[O-]	mol13565	O=C(O)[C@H]1O[C@H]1C(=O)O
3.92	Datawarrior	-1	-2	O=C(O)[C@H]1O[C@H]1C(=O)[O-]	O=C([O-])[C@H]1O[C@H]1C(=O)[O-]	mol13565	O=C(O)[C@H]1O[C@H]1C(=O)O
3.92000007629395	QSARToolbox	-1	-2	O=C(O)[C@H]1O[C@H]1C(=O)[O-]	O=C([O-])[C@H]1O[C@H]1C(=O)[O-]	mol13565	O=C(O)[C@H]1O[C@H]1C(=O)O
3.985	AttenGpKa training set	-1	-2	O=C(O)[C@H]1O[C@H]1C(=O)[O-]	O=C([O-])[C@H]1O[C@H]1C(=O)[O-]	mol13565	O=C(O)[C@H]1O[C@H]1C(=O)O