pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.1	IUPAC digitized pKa	1	0	c1ccc([C@H]2CCCC[NH2+]2)nc1	c1ccc([C@H]2CCCCN2)nc1	mol3780	c1ccc(C2CCCCN2)nc1
9.10000038146973	QSARToolbox	1	0	c1ccc([C@H]2CCCC[NH2+]2)nc1	c1ccc([C@H]2CCCCN2)nc1	mol3780	c1ccc(C2CCCCN2)nc1
-0.2	OCHEM	2	1	c1ccc([C@H]2CCCC[NH2+]2)[nH+]c1	c1ccc([C@H]2CCCC[NH2+]2)nc1	mol3780	c1ccc(C2CCCCN2)nc1
2.0	QSARToolbox	2	1	c1ccc([C@H]2CCCC[NH2+]2)[nH+]c1	c1ccc([C@H]2CCCC[NH2+]2)nc1	mol3780	c1ccc(C2CCCCN2)nc1