pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.04	Datawarrior	1	0	NCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CC(=O)NCCc1c[nH]cn1	NCC(=O)NCCc1c[nH]cn1	mol12563	NCC(=O)NCCc1c[nH]cn1
7.4000001	OCHEM	1	0	NCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CC(=O)NCCc1c[nH]cn1	NCC(=O)NCCc1c[nH]cn1	mol12563	NCC(=O)NCCc1c[nH]cn1
6.76	Datawarrior	2	1	[NH3+]CC(=O)NCCc1c[nH]c[nH+]1	NCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CC(=O)NCCc1c[nH]cn1	mol12563	NCC(=O)NCCc1c[nH]cn1
6.76000022888184	QSARToolbox	2	1	[NH3+]CC(=O)NCCc1c[nH]c[nH+]1	NCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CC(=O)NCCc1c[nH]cn1	mol12563	NCC(=O)NCCc1c[nH]cn1