pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.51	AttenGpKa training set	0	-1	CC(C)C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)[O-]	mol29441	CC(C)CC(NC(=O)C(C)N)C(=O)O
3.34999990463257	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	mol29441	CC(C)CC(NC(=O)C(C)N)C(=O)O