pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.08	Datawarrior	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
8.07999992370606	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.76	Datawarrior	1	0	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.86	OCHEM	1	0	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.76000022888184	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.73	Datawarrior	2	1	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.64	OCHEM	2	1	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.73000001907349	QSARToolbox	2	1	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
9.66	AttenGpKa training set	-1	-2	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)[O-]	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O