pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.49000000953674	QSARToolbox	0	-1	CC1CCC(CC(=O)O)(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
3.49	AttenGpKa training set	0	-1	CC1CCC(CC(=O)O)(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
3.79	OCHEM	-1	-2	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)[O-])CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
5.8	OCHEM	-1	-2	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)[O-])CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
7.09999990463257	QSARToolbox	-1	-2	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)[O-])CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
6.09999990463257	QSARToolbox	-1	-2	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)[O-])CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
7.1	AttenGpKa training set	-1	-2	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)[O-])CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1