pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.68	IUPAC digitized pKa	1	0	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	NCCNCCNCCNCCN	mol5832	NCCNCCNCCNCCN
9.62	OCHEM	1	0	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	NCCNCCNCCNCCN	mol5832	NCCNCCNCCNCCN
9.92000007629395	QSARToolbox	1	0	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	NCCNCCNCCNCCN	mol5832	NCCNCCNCCNCCN
9.64999961853027	QSARToolbox	1	0	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	NCCNCCNCCNCCN	mol5832	NCCNCCNCCNCCN
9.80000019073486	QSARToolbox	1	0	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	NCCNCCNCCNCCN	mol5832	NCCNCCNCCNCCN
9.85	AttenGpKa training set	1	0	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	NCCNCCNCCNCCN	mol5832	NCCNCCNCCNCCN
9.1	IUPAC digitized pKa	2	1	NCCNCC[NH2+]CCNCC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	mol5832	NCCNCCNCCNCCN
9.27	AttenGpKa training set	2	1	NCCNCC[NH2+]CCNCC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	mol5832	NCCNCCNCCNCCN
8.08	IUPAC digitized pKa	3	2	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	NCCNCC[NH2+]CCNCC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
7.86999988555908	QSARToolbox	3	2	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	NCCNCC[NH2+]CCNCC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
8.8100004196167	QSARToolbox	3	2	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	NCCNCC[NH2+]CCNCC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
7.53999996185303	QSARToolbox	3	2	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	NCCNCC[NH2+]CCNCC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
8.19	AttenGpKa training set	3	2	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	NCCNCC[NH2+]CCNCC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
4.72	IUPAC digitized pKa	4	3	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
5.08	AttenGpKa training set	4	3	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
2.98	IUPAC digitized pKa	5	4	[NH3+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+]	mol5832	NCCNCCNCCNCCN
4.55	OCHEM	5	4	[NH3+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+]	mol5832	NCCNCCNCCNCCN
2.95	OCHEM	5	4	[NH3+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+]	mol5832	NCCNCCNCCNCCN
4.25	QSARToolbox	5	4	[NH3+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+]	mol5832	NCCNCCNCCNCCN
2.65000009536743	QSARToolbox	5	4	[NH3+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+]	mol5832	NCCNCCNCCNCCN
3.43	AttenGpKa training set	5	4	[NH3+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+]	mol5832	NCCNCCNCCNCCN