pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.78	Datawarrior	0	-1	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol15571	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.69	Datawarrior	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol15571	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.76	Datawarrior	2	1	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol15571	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.75999999046326	QSARToolbox	2	1	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol15571	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O