pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.21	Datawarrior	1	0	NCCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CCC(=O)NCCc1c[nH]cn1	NCCC(=O)NCCc1c[nH]cn1	mol13866	NCCC(=O)NCCc1c[nH]cn1
6.84	Datawarrior	2	1	[NH3+]CCC(=O)NCCc1c[nH]c[nH+]1	NCCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CCC(=O)NCCc1c[nH]cn1	mol13866	NCCC(=O)NCCc1c[nH]cn1
6.84000015258789	QSARToolbox	2	1	[NH3+]CCC(=O)NCCc1c[nH]c[nH+]1	NCCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CCC(=O)NCCc1c[nH]cn1	mol13866	NCCC(=O)NCCc1c[nH]cn1