pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.22	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.94	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.66	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
10.1	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.95	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.8	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.65	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
10.0	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
10.15	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.9	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.89	Datawarrior	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.8900003	OCHEM	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.7	OCHEM	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.9399995803833	QSARToolbox	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.68000030517578	QSARToolbox	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.715	AttenGpKa training set	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.2	IUPAC digitized pKa	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
8.88	IUPAC digitized pKa	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
8.59	IUPAC digitized pKa	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.4	IUPAC digitized pKa	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
8.29	IUPAC digitized pKa	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.13	IUPAC digitized pKa	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.25	IUPAC digitized pKa	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.15	IUPAC digitized pKa	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.0	IUPAC digitized pKa	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
8.9	IUPAC digitized pKa	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.3	IUPAC digitized pKa	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
8.75	IUPAC digitized pKa	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
8.9399995803833	QSARToolbox	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
8.28999996185303	QSARToolbox	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.13000011444092	QSARToolbox	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.22999954223633	QSARToolbox	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.39999961853027	QSARToolbox	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
8.92	AttenGpKa training set	2	1	[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
4.01	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
3.7	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
3.58	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
3.46	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
4.34	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
3.98	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
4.67	Datawarrior	3	2	[NH3+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
4.6	OCHEM	3	2	[NH3+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
4.59000015258789	QSARToolbox	3	2	[NH3+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
4.78000020980835	QSARToolbox	3	2	[NH3+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
4.34000015258789	QSARToolbox	3	2	[NH3+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
3.46000003814697	QSARToolbox	3	2	[NH3+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
3.915	AttenGpKa training set	3	2	[NH3+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN