pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.21000003814697	QSARToolbox	-4	-5	[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@@H](C(C)=O)C(=O)OC(=O)[C@@H](C([CH2-])=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@@H](C(C)=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C@H](C([CH2-])=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)O	[CH2-]C(=O)[C-](C(=O)[O-])C(=O)[C@@H](C([CH2-])=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@H](C(C)=O)C(=O)OC(=O)[C@H](C([CH2-])=O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C-](C(C)=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)O	mol34103	CC(=O)C(C(=O)O)C(=O)C(C(C)=O)C(=O)OC(=O)C(C(C)=O)C(=O)C(C(C)=O)C(=O)O