pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.96	IUPAC digitized pKa	1	0	NCCCCC[NH3+]	NCCCCCN	mol3234	NCCCCCN
10.916	IUPAC digitized pKa	1	0	NCCCCC[NH3+]	NCCCCCN	mol3234	NCCCCCN
10.93	IUPAC digitized pKa	1	0	NCCCCC[NH3+]	NCCCCCN	mol3234	NCCCCCN
10.85	Datawarrior	1	0	NCCCCC[NH3+]	NCCCCCN	mol3234	NCCCCCN
10.92	OCHEM	1	0	NCCCCC[NH3+]	NCCCCCN	mol3234	NCCCCCN
10.25	IUPAC digitized pKa	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
9.13	IUPAC digitized pKa	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
10.02	IUPAC digitized pKa	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
10.05	IUPAC digitized pKa	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
9.73	Datawarrior	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
10.29	OCHEM	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
9.95	OCHEM	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
9.43	OCHEM	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
9.58	AttenGpKa training set	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN