pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.88	OCHEM	0	-1	O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	O=C([O-])[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	mol22648	O=C(O)C(c1ccccc1)C(C(=O)O)c1ccccc1
3.57999992370605	QSARToolbox	0	-1	O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	O=C([O-])[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	mol22648	O=C(O)C(c1ccccc1)C(C(=O)O)c1ccccc1
3.59	AttenGpKa training set	0	-1	O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	O=C([O-])[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	mol22648	O=C(O)C(c1ccccc1)C(C(=O)O)c1ccccc1