pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.94	IUPAC digitized pKa	0	-1	CCNc1ncnc2[nH]ncc12	CCNc1ncnc2[n-]ncc12	mol4945	CCNc1ncnc2[nH]ncc12
10.9	Datawarrior	0	-1	CCNc1ncnc2[nH]ncc12	CCNc1ncnc2[n-]ncc12	mol4945	CCNc1ncnc2[nH]ncc12
4.56	IUPAC digitized pKa	1	0	CC[NH2+]c1ncnc2[nH]ncc12,CCNc1ncnc2[nH][nH+]cc12,CCNc1nc[nH+]c2[nH]ncc12,CCNc1[nH+]cnc2[nH]ncc12	CCNc1ncnc2[nH]ncc12	mol4945	CCNc1ncnc2[nH]ncc12
4.6	Datawarrior	1	0	CC[NH2+]c1ncnc2[nH]ncc12,CCNc1ncnc2[nH][nH+]cc12,CCNc1nc[nH+]c2[nH]ncc12,CCNc1[nH+]cnc2[nH]ncc12	CCNc1ncnc2[nH]ncc12	mol4945	CCNc1ncnc2[nH]ncc12
4.5999999	OCHEM	1	0	CC[NH2+]c1ncnc2[nH]ncc12,CCNc1ncnc2[nH][nH+]cc12,CCNc1nc[nH+]c2[nH]ncc12,CCNc1[nH+]cnc2[nH]ncc12	CCNc1ncnc2[nH]ncc12	mol4945	CCNc1ncnc2[nH]ncc12
4.59999990463257	QSARToolbox	1	0	CC[NH2+]c1ncnc2[nH]ncc12,CCNc1ncnc2[nH][nH+]cc12,CCNc1nc[nH+]c2[nH]ncc12,CCNc1[nH+]cnc2[nH]ncc12	CCNc1ncnc2[nH]ncc12	mol4945	CCNc1ncnc2[nH]ncc12