pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.4	AttenGpKa training set	0	-1	CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)[O-]	CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)[O-]	mol29460	CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)O
3.45000004768372	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)O	CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)[O-]	mol29460	CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)O
3.34999990463257	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)O	CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)[O-]	mol29460	CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)O