pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.67	IUPAC digitized pKa	1	0	[NH3+]CCNCCCO,NCC[NH2+]CCCO	NCCNCCCO	mol3104	NCCNCCCO
9.6700001	OCHEM	1	0	[NH3+]CCNCCCO,NCC[NH2+]CCCO	NCCNCCCO	mol3104	NCCNCCCO
9.67000007629395	QSARToolbox	1	0	[NH3+]CCNCCCO,NCC[NH2+]CCCO	NCCNCCCO	mol3104	NCCNCCCO
9.76	AttenGpKa training set	1	0	[NH3+]CCNCCCO,NCC[NH2+]CCCO	NCCNCCCO	mol3104	NCCNCCCO
6.78	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]CCCO	[NH3+]CCNCCCO,NCC[NH2+]CCCO	mol3104	NCCNCCCO
6.78000020980835	QSARToolbox	2	1	[NH3+]CC[NH2+]CCCO	[NH3+]CCNCCCO,NCC[NH2+]CCCO	mol3104	NCCNCCCO