pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.7	IUPAC digitized pKa	1	0	NCCCNCCC[NH3+],NCCC[NH2+]CCCN	NCCCNCCCN	mol3156	NCCCNCCCN
10.65	IUPAC digitized pKa	1	0	NCCCNCCC[NH3+],NCCC[NH2+]CCCN	NCCCNCCCN	mol3156	NCCCNCCCN
10.72	Datawarrior	1	0	NCCCNCCC[NH3+],NCCC[NH2+]CCCN	NCCCNCCCN	mol3156	NCCCNCCCN
10.675	AttenGpKa training set	1	0	NCCCNCCC[NH3+],NCCC[NH2+]CCCN	NCCCNCCCN	mol3156	NCCCNCCCN
10.12	IUPAC digitized pKa	2	1	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	NCCCNCCC[NH3+],NCCC[NH2+]CCCN	mol3156	NCCCNCCCN
10.1	OCHEM	2	1	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	NCCCNCCC[NH3+],NCCC[NH2+]CCCN	mol3156	NCCCNCCCN
8.98	IUPAC digitized pKa	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
9.19	IUPAC digitized pKa	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
7.62	IUPAC digitized pKa	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
9.57	IUPAC digitized pKa	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
7.72	IUPAC digitized pKa	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
8.08	Datawarrior	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
9.72	Datawarrior	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
7.9	OCHEM	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
8.02000045776367	QSARToolbox	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
7.87	AttenGpKa training set	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
9.63	AttenGpKa training set	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN