pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.7	Organic Oxygen Acids and Nitrogen Bases	1	0	c1cncc([C@@H]2CCCC[NH2+]2)c1	c1cncc([C@@H]2CCCCN2)c1	mol12776	c1cncc(C2CCCCN2)c1
11.0	QSARToolbox	1	0	c1cncc([C@@H]2CCCC[NH2+]2)c1	c1cncc([C@@H]2CCCCN2)c1	mol12776	c1cncc(C2CCCCN2)c1
4.01	Datawarrior	2	1	c1c[nH+]cc([C@@H]2CCCC[NH2+]2)c1	c1cncc([C@@H]2CCCC[NH2+]2)c1	mol12776	c1cncc(C2CCCCN2)c1
3.21	Organic Oxygen Acids and Nitrogen Bases	2	1	c1c[nH+]cc([C@@H]2CCCC[NH2+]2)c1	c1cncc([C@@H]2CCCC[NH2+]2)c1	mol12776	c1cncc(C2CCCCN2)c1
4.0100002	OCHEM	2	1	c1c[nH+]cc([C@@H]2CCCC[NH2+]2)c1	c1cncc([C@@H]2CCCC[NH2+]2)c1	mol12776	c1cncc(C2CCCCN2)c1
3.2	OCHEM	2	1	c1c[nH+]cc([C@@H]2CCCC[NH2+]2)c1	c1cncc([C@@H]2CCCC[NH2+]2)c1	mol12776	c1cncc(C2CCCCN2)c1
3.21000003814697	QSARToolbox	2	1	c1c[nH+]cc([C@@H]2CCCC[NH2+]2)c1	c1cncc([C@@H]2CCCC[NH2+]2)c1	mol12776	c1cncc(C2CCCCN2)c1