pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.35	Datawarrior	1	0	COC(=O)[C@H](N)Cc1c[nH]c[nH+]1,COC(=O)[C@H]([NH3+])Cc1c[nH]cn1	COC(=O)[C@H](N)Cc1c[nH]cn1	mol12711	COC(=O)C(N)Cc1c[nH]cn1
7.33	Datawarrior	1	0	COC(=O)[C@H](N)Cc1c[nH]c[nH+]1,COC(=O)[C@H]([NH3+])Cc1c[nH]cn1	COC(=O)[C@H](N)Cc1c[nH]cn1	mol12711	COC(=O)C(N)Cc1c[nH]cn1
7.3499999	OCHEM	1	0	COC(=O)[C@H](N)Cc1c[nH]c[nH+]1,COC(=O)[C@H]([NH3+])Cc1c[nH]cn1	COC(=O)[C@H](N)Cc1c[nH]cn1	mol12711	COC(=O)C(N)Cc1c[nH]cn1
7.15000009536743	QSARToolbox	1	0	COC(=O)[C@H](N)Cc1c[nH]c[nH+]1,COC(=O)[C@H]([NH3+])Cc1c[nH]cn1	COC(=O)[C@H](N)Cc1c[nH]cn1	mol12711	COC(=O)C(N)Cc1c[nH]cn1
5.41	Datawarrior	2	1	COC(=O)[C@H]([NH3+])Cc1c[nH]c[nH+]1	COC(=O)[C@H](N)Cc1c[nH]c[nH+]1,COC(=O)[C@H]([NH3+])Cc1c[nH]cn1	mol12711	COC(=O)C(N)Cc1c[nH]cn1
5.38	Datawarrior	2	1	COC(=O)[C@H]([NH3+])Cc1c[nH]c[nH+]1	COC(=O)[C@H](N)Cc1c[nH]c[nH+]1,COC(=O)[C@H]([NH3+])Cc1c[nH]cn1	mol12711	COC(=O)C(N)Cc1c[nH]cn1
5.40999984741211	QSARToolbox	2	1	COC(=O)[C@H]([NH3+])Cc1c[nH]c[nH+]1	COC(=O)[C@H](N)Cc1c[nH]c[nH+]1,COC(=O)[C@H]([NH3+])Cc1c[nH]cn1	mol12711	COC(=O)C(N)Cc1c[nH]cn1