pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.72	IUPAC digitized pKa	1	0	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	NCCNCc1ccco1	mol3101	NCCNCc1ccco1
9.87	IUPAC digitized pKa	1	0	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	NCCNCc1ccco1	mol3101	NCCNCc1ccco1
9.795	OCHEM	1	0	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	NCCNCc1ccco1	mol3101	NCCNCc1ccco1
9.72000026702881	QSARToolbox	1	0	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	NCCNCc1ccco1	mol3101	NCCNCc1ccco1
9.86999988555908	QSARToolbox	1	0	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	NCCNCc1ccco1	mol3101	NCCNCc1ccco1
6.2	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]Cc1ccco1	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	mol3101	NCCNCc1ccco1
6.54	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]Cc1ccco1	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	mol3101	NCCNCc1ccco1
6.56	OCHEM	2	1	[NH3+]CC[NH2+]Cc1ccco1	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	mol3101	NCCNCc1ccco1
6.19999980926514	QSARToolbox	2	1	[NH3+]CC[NH2+]Cc1ccco1	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	mol3101	NCCNCc1ccco1
6.53999996185303	QSARToolbox	2	1	[NH3+]CC[NH2+]Cc1ccco1	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	mol3101	NCCNCc1ccco1