pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.26999998092651	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	mol32985	O=C(O)C1CCCC(C(=O)O)C1
4.30999994277954	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	mol32985	O=C(O)C1CCCC(C(=O)O)C1
4.09999990463257	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	mol32985	O=C(O)C1CCCC(C(=O)O)C1
4.61	OCHEM	-1	-2	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])C1	mol32985	O=C(O)C1CCCC(C(=O)O)C1
5.4	OCHEM	-1	-2	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])C1	mol32985	O=C(O)C1CCCC(C(=O)O)C1
5.73000001907349	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])C1	mol32985	O=C(O)C1CCCC(C(=O)O)C1