pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.712	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.383	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.075	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.928	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.784	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.51	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.252	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.005	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.24	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.39	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.09	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.81	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.53	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.87	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.73	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.18	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.922	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.933	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.98	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.9799995	OCHEM	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.76	OCHEM	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.92000007629395	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.93000030517578	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.97999954223633	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.0500001907349	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.1700000762939	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.0600004196167	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.0699996948242	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.0	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.89999961853027	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.52999973297119	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.39999961853027	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.1899995803833	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.69999980926514	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.96000003814697	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.1800003051758	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.6899995803833	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.89000034332275	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.92	AttenGpKa training set	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.564	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.266	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.985	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.848	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.718	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.463	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.221	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
5.99	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.03	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.28	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.0	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.79	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.5	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.8	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.98	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.47	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.859	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.837	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.14	Datawarrior	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.1	OCHEM	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.98000001907349	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.44000005722046	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.40999984741211	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.90999984741211	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.30000019073486	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
3.86999988555908	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.65999984741211	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.23000001907349	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
5.98999977111816	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.05000019073486	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.46999979019165	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.11999988555908	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.90000009536743	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.8600001335144	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.84000015258789	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.28000020980835	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.05999994277954	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.42999982833862	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.07999992370606	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.96000003814697	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.153333333	AttenGpKa training set	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN