pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.44	IUPAC digitized pKa	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
10.15	IUPAC digitized pKa	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
9.9	IUPAC digitized pKa	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
9.61	IUPAC digitized pKa	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
10.83	IUPAC digitized pKa	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
10.4	IUPAC digitized pKa	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
10.14	IUPAC digitized pKa	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
10.36	Datawarrior	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
10.3999996185303	QSARToolbox	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
9.60999965667725	QSARToolbox	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
10.27	AttenGpKa training set	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
7.13	IUPAC digitized pKa	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
6.86	IUPAC digitized pKa	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
6.63	IUPAC digitized pKa	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
6.38	IUPAC digitized pKa	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
8.0	IUPAC digitized pKa	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
7.56	IUPAC digitized pKa	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
7.26	IUPAC digitized pKa	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
7.49	Datawarrior	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
7.55999994277954	QSARToolbox	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
6.38000011444092	QSARToolbox	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
7.41	AttenGpKa training set	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN