pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.0	OCHEM	0	-1	O=C(O)C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	O=C(O)C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1,O=C([O-])C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	mol22664	O=C(O)CC(CCc1ccccc1)(C(=O)O)c1ccccc1
3.74000000953674	QSARToolbox	0	-1	O=C(O)C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	O=C(O)C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1,O=C([O-])C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	mol22664	O=C(O)CC(CCc1ccccc1)(C(=O)O)c1ccccc1
3.74	AttenGpKa training set	0	-1	O=C(O)C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	O=C(O)C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1,O=C([O-])C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	mol22664	O=C(O)CC(CCc1ccccc1)(C(=O)O)c1ccccc1
6.51999998092651	QSARToolbox	-1	-2	O=C(O)C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1,O=C([O-])C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	O=C([O-])C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1	mol22664	O=C(O)CC(CCc1ccccc1)(C(=O)O)c1ccccc1
6.52	AttenGpKa training set	-1	-2	O=C(O)C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1,O=C([O-])C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	O=C([O-])C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1	mol22664	O=C(O)CC(CCc1ccccc1)(C(=O)O)c1ccccc1