pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.63	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
3.89	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
4.2	OCHEM	0	-1	O=C(O)[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
6.9	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)[O-]	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
6.17	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)[O-]	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
5.85	OCHEM	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)[O-]	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
4.90000009536743	QSARToolbox	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)[O-]	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
6.15000009536743	QSARToolbox	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)[O-]	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O