pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.54	Datawarrior	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccccc1	O=C([O-])[C@H]1C[C@@H]1c1ccccc1	mol12720	O=C(O)[C@H]1C[C@@H]1c1ccccc1
4.51000022888184	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccccc1	O=C([O-])[C@H]1C[C@@H]1c1ccccc1	mol12720	O=C(O)[C@H]1C[C@@H]1c1ccccc1
4.57000017166138	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccccc1	O=C([O-])[C@H]1C[C@@H]1c1ccccc1	mol12720	O=C(O)[C@H]1C[C@@H]1c1ccccc1
4.57	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccccc1	O=C([O-])[C@H]1C[C@@H]1c1ccccc1	mol12720	O=C(O)[C@H]1C[C@@H]1c1ccccc1