pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.94	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
10.62	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
10.32	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
10.3	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
10.64	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
11.5	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
10.72	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
10.58	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
10.55	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
10.51	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
10.435	AttenGpKa training set	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
9.03	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.64	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.33	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
9.99	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.02	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.29	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.88	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
9.69	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
9.95	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.21	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.98	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.94	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
9.8	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.8	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.48	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.77	Datawarrior	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
10.17	OCHEM	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.6	OCHEM	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.495	AttenGpKa training set	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN