pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.34	IUPAC digitized pKa	0	-1	Cc1nc(N)c2cn[nH]c2n1	Cc1nc(N)c2cn[n-]c2n1	mol4926	Cc1nc(N)c2cn[nH]c2n1
11.3	Datawarrior	0	-1	Cc1nc(N)c2cn[nH]c2n1	Cc1nc(N)c2cn[n-]c2n1	mol4926	Cc1nc(N)c2cn[nH]c2n1
5.37	IUPAC digitized pKa	1	0	Cc1nc2[nH]ncc2c(N)[nH+]1,Cc1nc(N)c2c[nH+][nH]c2n1,Cc1nc([NH3+])c2cn[nH]c2n1,Cc1nc(N)c2cn[nH]c2[nH+]1	Cc1nc(N)c2cn[nH]c2n1	mol4926	Cc1nc(N)c2cn[nH]c2n1
5.41	Datawarrior	1	0	Cc1nc2[nH]ncc2c(N)[nH+]1,Cc1nc(N)c2c[nH+][nH]c2n1,Cc1nc([NH3+])c2cn[nH]c2n1,Cc1nc(N)c2cn[nH]c2[nH+]1	Cc1nc(N)c2cn[nH]c2n1	mol4926	Cc1nc(N)c2cn[nH]c2n1
5.4099998	OCHEM	1	0	Cc1nc2[nH]ncc2c(N)[nH+]1,Cc1nc(N)c2c[nH+][nH]c2n1,Cc1nc([NH3+])c2cn[nH]c2n1,Cc1nc(N)c2cn[nH]c2[nH+]1	Cc1nc(N)c2cn[nH]c2n1	mol4926	Cc1nc(N)c2cn[nH]c2n1
5.40999984741211	QSARToolbox	1	0	Cc1nc2[nH]ncc2c(N)[nH+]1,Cc1nc(N)c2c[nH+][nH]c2n1,Cc1nc([NH3+])c2cn[nH]c2n1,Cc1nc(N)c2cn[nH]c2[nH+]1	Cc1nc(N)c2cn[nH]c2n1	mol4926	Cc1nc(N)c2cn[nH]c2n1