pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.24	Datawarrior	1	0	OCCNC1CC[NH+](Cc2ccccc2)CC1,OCC[NH2+]C1CCN(Cc2ccccc2)CC1	OCCNC1CCN(Cc2ccccc2)CC1	mol15162	OCCNC1CCN(Cc2ccccc2)CC1
9.2399998	OCHEM	1	0	OCCNC1CC[NH+](Cc2ccccc2)CC1,OCC[NH2+]C1CCN(Cc2ccccc2)CC1	OCCNC1CCN(Cc2ccccc2)CC1	mol15162	OCCNC1CCN(Cc2ccccc2)CC1
6.67	Datawarrior	2	1	OCC[NH2+]C1CC[NH+](Cc2ccccc2)CC1	OCCNC1CC[NH+](Cc2ccccc2)CC1,OCC[NH2+]C1CCN(Cc2ccccc2)CC1	mol15162	OCCNC1CCN(Cc2ccccc2)CC1
6.67000007629395	QSARToolbox	2	1	OCC[NH2+]C1CC[NH+](Cc2ccccc2)CC1	OCCNC1CC[NH+](Cc2ccccc2)CC1,OCC[NH2+]C1CCN(Cc2ccccc2)CC1	mol15162	OCCNC1CCN(Cc2ccccc2)CC1