pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.23	Datawarrior	0	-1	CC(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O	CC(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	mol14314	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
2.12	Datawarrior	1	0	CC(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O	CC(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O	mol14314	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
10.62	Datawarrior	-1	-2	CC(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	CC(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	mol14314	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O