pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.715	Datawarrior	0	-1	Oc1ccc(Cl)cc1CN1CCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCC1	[O-]c1ccc(Cl)cc1CN1CCCC1	mol13446	Oc1ccc(Cl)cc1CN1CCCC1
8.3	Datawarrior	1	0	Oc1ccc(Cl)cc1C[NH+]1CCCC1	Oc1ccc(Cl)cc1CN1CCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCC1	mol13446	Oc1ccc(Cl)cc1CN1CCCC1
8.3000002	OCHEM	1	0	Oc1ccc(Cl)cc1C[NH+]1CCCC1	Oc1ccc(Cl)cc1CN1CCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCC1	mol13446	Oc1ccc(Cl)cc1CN1CCCC1
8.30000019073486	QSARToolbox	1	0	Oc1ccc(Cl)cc1C[NH+]1CCCC1	Oc1ccc(Cl)cc1CN1CCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCC1	mol13446	Oc1ccc(Cl)cc1CN1CCCC1