pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.8	Datawarrior	0	-1	CC(C)[C@@]12C[NH2+][C@@H](C(=O)[O-])[C@@H]1CC(=O)O2	CC(C)[C@@]12CN[C@@H](C(=O)[O-])[C@@H]1CC(=O)O2	mol15753	CC(C)[C@@]12CN[C@@H](C(=O)O)[C@@H]1CC(=O)O2
2.45	Datawarrior	1	0	CC(C)[C@@]12C[NH2+][C@@H](C(=O)O)[C@@H]1CC(=O)O2	CC(C)[C@@]12C[NH2+][C@@H](C(=O)[O-])[C@@H]1CC(=O)O2	mol15753	CC(C)[C@@]12CN[C@@H](C(=O)O)[C@@H]1CC(=O)O2