pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.92	IUPAC digitized pKa	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.99	IUPAC digitized pKa	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.76	IUPAC digitized pKa	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.8	IUPAC digitized pKa	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.6	OCHEM	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.92000007629395	QSARToolbox	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.98999977111816	QSARToolbox	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.76000022888184	QSARToolbox	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.835	AttenGpKa training set	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.2	IUPAC digitized pKa	2	1	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
9.25	IUPAC digitized pKa	2	1	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
9.36	IUPAC digitized pKa	2	1	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
9.14	IUPAC digitized pKa	2	1	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
9.26	IUPAC digitized pKa	2	1	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
9.35999965667725	QSARToolbox	2	1	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
9.14000034332275	QSARToolbox	2	1	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
9.19999980926514	QSARToolbox	2	1	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
9.13	AttenGpKa training set	2	1	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
6.67	IUPAC digitized pKa	3	2	[NH3+]CCNCC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	mol3111	NCCNCCNCCN
7.0	IUPAC digitized pKa	3	2	[NH3+]CCNCC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	mol3111	NCCNCCNCCN
7.01	IUPAC digitized pKa	3	2	[NH3+]CCNCC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	mol3111	NCCNCCNCCN
6.79	IUPAC digitized pKa	3	2	[NH3+]CCNCC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	mol3111	NCCNCCNCCN
6.76	IUPAC digitized pKa	3	2	[NH3+]CCNCC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	mol3111	NCCNCCNCCN
6.3	OCHEM	3	2	[NH3+]CCNCC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	mol3111	NCCNCCNCCN
6.78999996185303	QSARToolbox	3	2	[NH3+]CCNCC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	mol3111	NCCNCCNCCN
7.01000022888184	QSARToolbox	3	2	[NH3+]CCNCC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	mol3111	NCCNCCNCCN
6.67000007629395	QSARToolbox	3	2	[NH3+]CCNCC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	mol3111	NCCNCCNCCN
7.09999990463257	QSARToolbox	3	2	[NH3+]CCNCC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	mol3111	NCCNCCNCCN
6.605	AttenGpKa training set	3	2	[NH3+]CCNCC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH3+]	mol3111	NCCNCCNCCN
3.32	IUPAC digitized pKa	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
3.85	IUPAC digitized pKa	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
3.89	IUPAC digitized pKa	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
3.76	IUPAC digitized pKa	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
3.55	IUPAC digitized pKa	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
3.6	OCHEM	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
3.3199999332428	QSARToolbox	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
3.89000010490417	QSARToolbox	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
3.75999999046326	QSARToolbox	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
3.28	AttenGpKa training set	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN