pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.99000000953674	QSARToolbox	0	-1	COC(=O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C(=O)O	COC(=O)[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1C(=O)O,COC(=O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C(=O)[O-]	mol36619	COC(=O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C(=O)O