pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.77	IUPAC digitized pKa	1	0	Clc1ccc(CC(=CC[NH+]2CCCC2)c2ccccc2)cc1	Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1	mol3876	Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1
8.7700005	OCHEM	1	0	Clc1ccc(CC(=CC[NH+]2CCCC2)c2ccccc2)cc1	Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1	mol3876	Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1
8.77000045776367	QSARToolbox	1	0	Clc1ccc(CC(=CC[NH+]2CCCC2)c2ccccc2)cc1	Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1	mol3876	Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1