pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.6	OCHEM	1	0	NCCN(CCN)CC[NH3+],NCC[NH+](CCN)CCN	NCCN(CCN)CCN	mol24475	NCCN(CCN)CCN
9.90999984741211	QSARToolbox	1	0	NCCN(CCN)CC[NH3+],NCC[NH+](CCN)CCN	NCCN(CCN)CCN	mol24475	NCCN(CCN)CCN
9.89000034332275	QSARToolbox	1	0	NCCN(CCN)CC[NH3+],NCC[NH+](CCN)CCN	NCCN(CCN)CCN	mol24475	NCCN(CCN)CCN
10.14	AttenGpKa training set	1	0	NCCN(CCN)CC[NH3+],NCC[NH+](CCN)CCN	NCCN(CCN)CCN	mol24475	NCCN(CCN)CCN
9.26000022888184	QSARToolbox	3	2	[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+]	mol24475	NCCN(CCN)CCN
9.0	QSARToolbox	3	2	[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+]	mol24475	NCCN(CCN)CCN
7.98000001907349	QSARToolbox	3	2	[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+]	mol24475	NCCN(CCN)CCN
7.71000003814697	QSARToolbox	3	2	[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+]	mol24475	NCCN(CCN)CCN
9.34000015258789	QSARToolbox	3	2	[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+]	mol24475	NCCN(CCN)CCN
9.42	AttenGpKa training set	3	2	[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+]	mol24475	NCCN(CCN)CCN
8.41	AttenGpKa training set	3	2	[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+]	mol24475	NCCN(CCN)CCN
1.14999997615814	QSARToolbox	4	3	[NH3+]CC[NH+](CC[NH3+])CC[NH3+]	[NH3+]CCN(CC[NH3+])CC[NH3+]	mol24475	NCCN(CCN)CCN