pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.41	IUPAC digitized pKa	1	0	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	NCCNCc1ccccc1	mol3091	NCCNCc1ccccc1
9.8	IUPAC digitized pKa	1	0	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	NCCNCc1ccccc1	mol3091	NCCNCc1ccccc1
9.4099998	OCHEM	1	0	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	NCCNCc1ccccc1	mol3091	NCCNCc1ccccc1
9.6	OCHEM	1	0	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	NCCNCc1ccccc1	mol3091	NCCNCc1ccccc1
9.40999984741211	QSARToolbox	1	0	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	NCCNCc1ccccc1	mol3091	NCCNCc1ccccc1
9.80000019073486	QSARToolbox	1	0	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	NCCNCc1ccccc1	mol3091	NCCNCc1ccccc1
6.48	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]Cc1ccccc1	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	mol3091	NCCNCc1ccccc1
6.7	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]Cc1ccccc1	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	mol3091	NCCNCc1ccccc1
6.5	OCHEM	2	1	[NH3+]CC[NH2+]Cc1ccccc1	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	mol3091	NCCNCc1ccccc1
6.48000001907349	QSARToolbox	2	1	[NH3+]CC[NH2+]Cc1ccccc1	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	mol3091	NCCNCc1ccccc1
6.69999980926514	QSARToolbox	2	1	[NH3+]CC[NH2+]Cc1ccccc1	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	mol3091	NCCNCc1ccccc1