pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.45	OCHEM	-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	mol32993	O=C(O)C1C2C=CC(CC2)C1C(=O)O
4.15000009536743	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	mol32993	O=C(O)C1C2C=CC(CC2)C1C(=O)O
7.82000017166138	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	mol32993	O=C(O)C1C2C=CC(CC2)C1C(=O)O