pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.63000011444092	QSARToolbox	1	0	C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)C[NH3+])C(=O)[O-]	C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)CN)C(=O)[O-],C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)C[NH3+])C(=O)[O-]	mol37280	C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(=O)O
3.03999996185303	QSARToolbox	2	1	C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)C[NH3+])C(=O)[O-]	mol37280	C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(=O)O