pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.59	IUPAC digitized pKa	1	0	NCC(N)C[NH3+],NCC([NH3+])CN	NCC(N)CN	mol3200	NCC(N)CN
9.63000011444092	QSARToolbox	1	0	NCC(N)C[NH3+],NCC([NH3+])CN	NCC(N)CN	mol3200	NCC(N)CN
7.95	IUPAC digitized pKa	2	1	NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
9.59	Datawarrior	2	1	NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
9.5900002	OCHEM	2	1	NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
9.3	OCHEM	2	1	NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
9.59000015258789	QSARToolbox	2	1	NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
7.94999980926514	QSARToolbox	2	1	NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
8.80000019073486	QSARToolbox	2	1	NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
3.72	IUPAC digitized pKa	3	2	[NH3+]CC([NH3+])C[NH3+]	NC(C[NH3+])C[NH3+]	mol3200	NCC(N)CN
3.99	OCHEM	3	2	[NH3+]CC([NH3+])C[NH3+]	NC(C[NH3+])C[NH3+]	mol3200	NCC(N)CN
3.72000002861023	QSARToolbox	3	2	[NH3+]CC([NH3+])C[NH3+]	NC(C[NH3+])C[NH3+]	mol3200	NCC(N)CN
3.99000000953674	QSARToolbox	3	2	[NH3+]CC([NH3+])C[NH3+]	NC(C[NH3+])C[NH3+]	mol3200	NCC(N)CN
3.71000003814697	QSARToolbox	3	2	[NH3+]CC([NH3+])C[NH3+]	NC(C[NH3+])C[NH3+]	mol3200	NCC(N)CN