pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.87	Datawarrior	1	0	Oc1ccccc1CN1CCCNCCC[NH2+]CCC1,Oc1ccccc1C[NH+]1CCCNCCCNCCC1	Oc1ccccc1CN1CCCNCCCNCCC1,[O-]c1ccccc1CN1CCCNCCC[NH2+]CCC1,[O-]c1ccccc1C[NH+]1CCCNCCCNCCC1	mol14769	Oc1ccccc1CN1CCCNCCCNCCC1
9.8699999	OCHEM	1	0	Oc1ccccc1CN1CCCNCCC[NH2+]CCC1,Oc1ccccc1C[NH+]1CCCNCCCNCCC1	Oc1ccccc1CN1CCCNCCCNCCC1,[O-]c1ccccc1CN1CCCNCCC[NH2+]CCC1,[O-]c1ccccc1C[NH+]1CCCNCCCNCCC1	mol14769	Oc1ccccc1CN1CCCNCCCNCCC1
6.64	Datawarrior	3	2	Oc1ccccc1C[NH+]1CCC[NH2+]CCC[NH2+]CCC1	Oc1ccccc1C[NH+]1CCCNCCC[NH2+]CCC1,Oc1ccccc1CN1CCC[NH2+]CCC[NH2+]CCC1	mol14769	Oc1ccccc1CN1CCCNCCCNCCC1
6.6399998664856	QSARToolbox	3	2	Oc1ccccc1C[NH+]1CCC[NH2+]CCC[NH2+]CCC1	Oc1ccccc1C[NH+]1CCCNCCC[NH2+]CCC1,Oc1ccccc1CN1CCC[NH2+]CCC[NH2+]CCC1	mol14769	Oc1ccccc1CN1CCCNCCCNCCC1