pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.11	Datawarrior	0	-1	CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol13322	CC(=O)NC(Cc1c[nH]cn1)C(=O)O
7.1100001	OCHEM	0	-1	CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol13322	CC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.94	Datawarrior	2	1	CC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol13322	CC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.9400001	OCHEM	2	1	CC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol13322	CC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.94000005722046	QSARToolbox	2	1	CC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol13322	CC(=O)NC(Cc1c[nH]cn1)C(=O)O