pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.0	Datawarrior	0	-1	CC(C)[C@H]1C[C@H](CC(=O)[O-])[NH2+][C@H]1C(=O)O,CC(C)[C@H]1C[C@H](CC(=O)O)[NH2+][C@H]1C(=O)[O-]	CC(C)[C@H]1C[C@H](CC(=O)[O-])[NH2+][C@H]1C(=O)[O-]	mol14315	CC(C)C1CC(CC(=O)O)NC1C(=O)O
2.1	Datawarrior	1	0	CC(C)[C@H]1C[C@H](CC(=O)O)[NH2+][C@H]1C(=O)O	CC(C)[C@H]1C[C@H](CC(=O)[O-])[NH2+][C@H]1C(=O)O,CC(C)[C@H]1C[C@H](CC(=O)O)[NH2+][C@H]1C(=O)[O-]	mol14315	CC(C)C1CC(CC(=O)O)NC1C(=O)O
2.0999999	OCHEM	1	0	CC(C)[C@H]1C[C@H](CC(=O)O)[NH2+][C@H]1C(=O)O	CC(C)[C@H]1C[C@H](CC(=O)[O-])[NH2+][C@H]1C(=O)O,CC(C)[C@H]1C[C@H](CC(=O)O)[NH2+][C@H]1C(=O)[O-]	mol14315	CC(C)C1CC(CC(=O)O)NC1C(=O)O
10.4	Datawarrior	-1	-2	CC(C)[C@H]1C[C@H](CC(=O)[O-])[NH2+][C@H]1C(=O)[O-]	CC(C)[C@H]1C[C@H](CC(=O)[O-])N[C@H]1C(=O)[O-]	mol14315	CC(C)C1CC(CC(=O)O)NC1C(=O)O