pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.31	IUPAC digitized pKa	0	-1	CNc1nc(C)nc2[nH]ncc12	CNc1nc(C)nc2[n-]ncc12	mol4959	CNc1nc(C)nc2[nH]ncc12
11.27	Datawarrior	0	-1	CNc1nc(C)nc2[nH]ncc12	CNc1nc(C)nc2[n-]ncc12	mol4959	CNc1nc(C)nc2[nH]ncc12
5.52	IUPAC digitized pKa	1	0	CNc1nc(C)[nH+]c2[nH]ncc12,C[NH2+]c1nc(C)nc2[nH]ncc12,CNc1[nH+]c(C)nc2[nH]ncc12,CNc1nc(C)nc2[nH][nH+]cc12	CNc1nc(C)nc2[nH]ncc12	mol4959	CNc1nc(C)nc2[nH]ncc12
5.56	Datawarrior	1	0	CNc1nc(C)[nH+]c2[nH]ncc12,C[NH2+]c1nc(C)nc2[nH]ncc12,CNc1[nH+]c(C)nc2[nH]ncc12,CNc1nc(C)nc2[nH][nH+]cc12	CNc1nc(C)nc2[nH]ncc12	mol4959	CNc1nc(C)nc2[nH]ncc12
5.5599999	OCHEM	1	0	CNc1nc(C)[nH+]c2[nH]ncc12,C[NH2+]c1nc(C)nc2[nH]ncc12,CNc1[nH+]c(C)nc2[nH]ncc12,CNc1nc(C)nc2[nH][nH+]cc12	CNc1nc(C)nc2[nH]ncc12	mol4959	CNc1nc(C)nc2[nH]ncc12
5.55999994277954	QSARToolbox	1	0	CNc1nc(C)[nH+]c2[nH]ncc12,C[NH2+]c1nc(C)nc2[nH]ncc12,CNc1[nH+]c(C)nc2[nH]ncc12,CNc1nc(C)nc2[nH][nH+]cc12	CNc1nc(C)nc2[nH]ncc12	mol4959	CNc1nc(C)nc2[nH]ncc12