pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.25	IUPAC digitized pKa	0	-1	CCCCNc1ncnc2[nH]ncc12	CCCCNc1ncnc2[n-]ncc12	mol4935	CCCCNc1ncnc2[nH]ncc12
11.21	Datawarrior	0	-1	CCCCNc1ncnc2[nH]ncc12	CCCCNc1ncnc2[n-]ncc12	mol4935	CCCCNc1ncnc2[nH]ncc12
4.63	IUPAC digitized pKa	1	0	CCCCNc1[nH+]cnc2[nH]ncc12,CCCC[NH2+]c1ncnc2[nH]ncc12,CCCCNc1nc[nH+]c2[nH]ncc12,CCCCNc1ncnc2[nH][nH+]cc12	CCCCNc1ncnc2[nH]ncc12	mol4935	CCCCNc1ncnc2[nH]ncc12
4.67	Datawarrior	1	0	CCCCNc1[nH+]cnc2[nH]ncc12,CCCC[NH2+]c1ncnc2[nH]ncc12,CCCCNc1nc[nH+]c2[nH]ncc12,CCCCNc1ncnc2[nH][nH+]cc12	CCCCNc1ncnc2[nH]ncc12	mol4935	CCCCNc1ncnc2[nH]ncc12
4.6700001	OCHEM	1	0	CCCCNc1[nH+]cnc2[nH]ncc12,CCCC[NH2+]c1ncnc2[nH]ncc12,CCCCNc1nc[nH+]c2[nH]ncc12,CCCCNc1ncnc2[nH][nH+]cc12	CCCCNc1ncnc2[nH]ncc12	mol4935	CCCCNc1ncnc2[nH]ncc12
4.67000007629395	QSARToolbox	1	0	CCCCNc1[nH+]cnc2[nH]ncc12,CCCC[NH2+]c1ncnc2[nH]ncc12,CCCCNc1nc[nH+]c2[nH]ncc12,CCCCNc1ncnc2[nH][nH+]cc12	CCCCNc1ncnc2[nH]ncc12	mol4935	CCCCNc1ncnc2[nH]ncc12