pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.02	OCHEM	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
5.0	OCHEM	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
4.75	OCHEM	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
4.94	OCHEM	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
4.85	Baltruschat ChEMBL	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
5.1	Baltruschat ChEMBL	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
4.9	Baltruschat ChEMBL	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
4.69999980926514	QSARToolbox	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
5.03000020980835	QSARToolbox	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
5.04	AttenGpKa training set	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O