pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.0	IUPAC digitized pKa	0	-1	CN(C)c1ncnc2[nH]ncc12	CN(C)c1ncnc2[n-]ncc12	mol4942	CN(C)c1ncnc2[nH]ncc12
4.49	IUPAC digitized pKa	1	0	CN(C)c1ncnc2[nH][nH+]cc12,CN(C)c1nc[nH+]c2[nH]ncc12,CN(C)c1[nH+]cnc2[nH]ncc12,C[NH+](C)c1ncnc2[nH]ncc12	CN(C)c1ncnc2[nH]ncc12	mol4942	CN(C)c1ncnc2[nH]ncc12
4.53	Datawarrior	1	0	CN(C)c1ncnc2[nH][nH+]cc12,CN(C)c1nc[nH+]c2[nH]ncc12,CN(C)c1[nH+]cnc2[nH]ncc12,C[NH+](C)c1ncnc2[nH]ncc12	CN(C)c1ncnc2[nH]ncc12	mol4942	CN(C)c1ncnc2[nH]ncc12
4.5300002	OCHEM	1	0	CN(C)c1ncnc2[nH][nH+]cc12,CN(C)c1nc[nH+]c2[nH]ncc12,CN(C)c1[nH+]cnc2[nH]ncc12,C[NH+](C)c1ncnc2[nH]ncc12	CN(C)c1ncnc2[nH]ncc12	mol4942	CN(C)c1ncnc2[nH]ncc12
4.53000020980835	QSARToolbox	1	0	CN(C)c1ncnc2[nH][nH+]cc12,CN(C)c1nc[nH+]c2[nH]ncc12,CN(C)c1[nH+]cnc2[nH]ncc12,C[NH+](C)c1ncnc2[nH]ncc12	CN(C)c1ncnc2[nH]ncc12	mol4942	CN(C)c1ncnc2[nH]ncc12