pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.65999984741211	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	mol22577	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2
6.76999998092651	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	mol22577	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2
4.55000019073486	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	mol22577	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2
6.77	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	mol22577	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2
4.66	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	mol22577	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2