pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.44	Datawarrior	1	0	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	NCCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
9.4399996	OCHEM	1	0	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	NCCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
9.14	OCHEM	1	0	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	NCCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
9.4399995803833	QSARToolbox	1	0	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	NCCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
6.59	Datawarrior	2	1	[NH3+]CC[NH2+]CCc1ccccc1	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
6.9	OCHEM	2	1	[NH3+]CC[NH2+]CCc1ccccc1	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
6.59000015258789	QSARToolbox	2	1	[NH3+]CC[NH2+]CCc1ccccc1	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1