pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.98000001907349	QSARToolbox	0	-1	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol22596	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
5.92000007629395	QSARToolbox	-1	-2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol22596	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
6.395	AttenGpKa training set	-1	-2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol22596	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
4.27	AttenGpKa training set	-1	-2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol22596	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2