pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.3	Datawarrior	1	0	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])n1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)[nH+]1	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1	mol15587	CCCNC(=O)C(Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1
9.3000002	OCHEM	1	0	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])n1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)[nH+]1	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1	mol15587	CCCNC(=O)C(Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1
6.5	Datawarrior	2	1	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CC[NH3+])n1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(C[NH2+]CCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCC[NH3+])n1	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])n1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)[nH+]1	mol15587	CCCNC(=O)C(Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1
5.9	Datawarrior	3	2	CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(C[NH2+]CC[NH3+])n1	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CC[NH3+])n1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(C[NH2+]CCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCC[NH3+])n1	mol15587	CCCNC(=O)C(Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1