pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.69	OCHEM	0	-1	O=C(O)C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1	O=C([O-])C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=C(O)C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22654	O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
3.69000005722046	QSARToolbox	0	-1	O=C(O)C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1	O=C([O-])C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=C(O)C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22654	O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
2.69	AttenGpKa training set	0	-1	O=C(O)C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1	O=C([O-])C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=C(O)C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22654	O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
6.48999977111816	QSARToolbox	-1	-2	O=C([O-])C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=C(O)C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	O=C([O-])C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22654	O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
6.49	AttenGpKa training set	-1	-2	O=C([O-])C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=C(O)C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	O=C([O-])C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22654	O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1