pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.21	OCHEM	0	-1	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
3.91000008583069	QSARToolbox	0	-1	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
2.91000008583069	QSARToolbox	0	-1	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
2.91	AttenGpKa training set	0	-1	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
5.3899998664856	QSARToolbox	-1	-2	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
6.38000011444092	QSARToolbox	-1	-2	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
5.39	AttenGpKa training set	-1	-2	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1