pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.85	Datawarrior	0	-1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)cc1CN1CCOCC1	[O-]c1c(Cl)cc(Cl)cc1CN1CCOCC1	mol14573	Oc1c(Cl)cc(Cl)cc1CN1CCOCC1
8.8500004	OCHEM	0	-1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)cc1CN1CCOCC1	[O-]c1c(Cl)cc(Cl)cc1CN1CCOCC1	mol14573	Oc1c(Cl)cc(Cl)cc1CN1CCOCC1
8.94999980926514	QSARToolbox	0	-1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)cc1CN1CCOCC1	[O-]c1c(Cl)cc(Cl)cc1CN1CCOCC1	mol14573	Oc1c(Cl)cc(Cl)cc1CN1CCOCC1
5.67	Datawarrior	1	0	Oc1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)cc1CN1CCOCC1	mol14573	Oc1c(Cl)cc(Cl)cc1CN1CCOCC1
5.6700001	OCHEM	1	0	Oc1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)cc1CN1CCOCC1	mol14573	Oc1c(Cl)cc(Cl)cc1CN1CCOCC1
5.53000020980835	QSARToolbox	1	0	Oc1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)cc1CN1CCOCC1	mol14573	Oc1c(Cl)cc(Cl)cc1CN1CCOCC1