pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.91	Datawarrior	0	-1	C[C@@H](C[NH3+])C(=O)[O-]	C[C@@H](CN)C(=O)[O-]	mol15987	CC(CN)C(=O)O
9.9099998	OCHEM	0	-1	C[C@@H](C[NH3+])C(=O)[O-]	C[C@@H](CN)C(=O)[O-]	mol15987	CC(CN)C(=O)O
3.53	Datawarrior	1	0	C[C@@H](C[NH3+])C(=O)O	C[C@@H](C[NH3+])C(=O)[O-]	mol15987	CC(CN)C(=O)O
3.52999997138977	QSARToolbox	1	0	C[C@@H](C[NH3+])C(=O)O	C[C@@H](C[NH3+])C(=O)[O-]	mol15987	CC(CN)C(=O)O