pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.90000009536743	QSARToolbox	0	-1	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol8593	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
7.84	AttenGpKa training set	0	-1	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol8593	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
3.3199999332428	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol8593	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
3.46	AttenGpKa training set	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol8593	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.09	AttenGpKa training set	-1	-2	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol8593	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O