pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.49	OCHEM	0	-1	O=C(O)CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)O)CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
3.48000001907349	QSARToolbox	0	-1	O=C(O)CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)O)CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
3.49000000953674	QSARToolbox	0	-1	O=C(O)CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)O)CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
3.61999988555908	QSARToolbox	0	-1	O=C(O)CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)O)CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
3.485	AttenGpKa training set	0	-1	O=C(O)CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)O)CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
3.8	OCHEM	-1	-2	O=C([O-])CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)[O-])CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
7.0	QSARToolbox	-1	-2	O=C([O-])CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)[O-])CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
6.96999979019165	QSARToolbox	-1	-2	O=C([O-])CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)[O-])CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
7.04	AttenGpKa training set	-1	-2	O=C([O-])CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)[O-])CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1