pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.82	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.81	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.83	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
10.12	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.89	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.68	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.48	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
10.05	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
10.407	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
10.259	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
10.126	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.996	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.864	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.731	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.609	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.485	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.367	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.252	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.142	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.72	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.93	Datawarrior	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.78	OCHEM	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.9300003	OCHEM	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.5	OCHEM	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.8	Baltruschat ChEMBL	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.81999969482422	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.8100004196167	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.82999992370606	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.9399995803833	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.71000003814697	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
8.48999977111816	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
8.34000015258789	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.89999961853027	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
10.1999998092651	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.68	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.55	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.56	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.85	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.63	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.54	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.37	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.76	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.816	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.712	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.614	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.518	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.424	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.333	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.246	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.153	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.066	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
4.981	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
4.896	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.6	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.57	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.81	Datawarrior	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.86	OCHEM	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.80999994277954	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
6.17999982833862	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
4.21999979019165	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
3.97000002861023	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.67999982833862	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.55000019073486	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.55999994277954	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.556666667	AttenGpKa training set	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1