pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.12	Datawarrior	0	-1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1	[O-]c1c(Cl)cc(Cl)cc1CN1CCCCC1	mol14583	Oc1c(Cl)cc(Cl)cc1CN1CCCCC1
5.97	Datawarrior	1	0	Oc1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1	mol14583	Oc1c(Cl)cc(Cl)cc1CN1CCCCC1
5.9699998	OCHEM	1	0	Oc1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1	mol14583	Oc1c(Cl)cc(Cl)cc1CN1CCCCC1
5.96999979019165	QSARToolbox	1	0	Oc1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1	mol14583	Oc1c(Cl)cc(Cl)cc1CN1CCCCC1