pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.8	OCHEM	0	-1	O=C(O)CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)O)CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
3.79999995231628	QSARToolbox	0	-1	O=C(O)CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)O)CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
3.75	QSARToolbox	0	-1	O=C(O)CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)O)CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
3.83	AttenGpKa training set	0	-1	O=C(O)CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)O)CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
4.4	OCHEM	-1	-2	O=C([O-])CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)[O-])CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
6.76999998092651	QSARToolbox	-1	-2	O=C([O-])CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)[O-])CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
6.59	AttenGpKa training set	-1	-2	O=C([O-])CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)[O-])CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1