pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.26	Datawarrior	0	-1	[NH3+]CC#CC#CCCC(=O)[O-]	NCC#CC#CCCC(=O)[O-]	mol14075	NCC#CC#CCCC(=O)O
8.2600002	OCHEM	0	-1	[NH3+]CC#CC#CCCC(=O)[O-]	NCC#CC#CCCC(=O)[O-]	mol14075	NCC#CC#CCCC(=O)O
8.26000022888184	QSARToolbox	0	-1	[NH3+]CC#CC#CCCC(=O)[O-]	NCC#CC#CCCC(=O)[O-]	mol14075	NCC#CC#CCCC(=O)O
4.05	Datawarrior	1	0	[NH3+]CC#CC#CCCC(=O)O	[NH3+]CC#CC#CCCC(=O)[O-]	mol14075	NCC#CC#CCCC(=O)O
4.0500002	OCHEM	1	0	[NH3+]CC#CC#CCCC(=O)O	[NH3+]CC#CC#CCCC(=O)[O-]	mol14075	NCC#CC#CCCC(=O)O
4.05000019073486	QSARToolbox	1	0	[NH3+]CC#CC#CCCC(=O)O	[NH3+]CC#CC#CCCC(=O)[O-]	mol14075	NCC#CC#CCCC(=O)O