pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.94000005722046	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol29454	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
8.5	AttenGpKa training set	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol29454	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.32999992370605	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol29454	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O