pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.54	IUPAC digitized pKa	1	0	Nc1nc([NH3+])nc2[nH]ncc12,Nc1nc([NH3+])c2cn[nH]c2n1,Nc1nc(N)c2c[nH+][nH]c2n1,Nc1nc2[nH]ncc2c(N)[nH+]1,Nc1nc(N)c2cn[nH]c2[nH+]1	Nc1nc(N)c2cn[nH]c2n1	mol4938	Nc1nc(N)c2cn[nH]c2n1
5.58	Datawarrior	1	0	Nc1nc([NH3+])nc2[nH]ncc12,Nc1nc([NH3+])c2cn[nH]c2n1,Nc1nc(N)c2c[nH+][nH]c2n1,Nc1nc2[nH]ncc2c(N)[nH+]1,Nc1nc(N)c2cn[nH]c2[nH+]1	Nc1nc(N)c2cn[nH]c2n1	mol4938	Nc1nc(N)c2cn[nH]c2n1
5.5799999	OCHEM	1	0	Nc1nc([NH3+])nc2[nH]ncc12,Nc1nc([NH3+])c2cn[nH]c2n1,Nc1nc(N)c2c[nH+][nH]c2n1,Nc1nc2[nH]ncc2c(N)[nH+]1,Nc1nc(N)c2cn[nH]c2[nH+]1	Nc1nc(N)c2cn[nH]c2n1	mol4938	Nc1nc(N)c2cn[nH]c2n1
5.57999992370606	QSARToolbox	1	0	Nc1nc([NH3+])nc2[nH]ncc12,Nc1nc([NH3+])c2cn[nH]c2n1,Nc1nc(N)c2c[nH+][nH]c2n1,Nc1nc2[nH]ncc2c(N)[nH+]1,Nc1nc(N)c2cn[nH]c2[nH+]1	Nc1nc(N)c2cn[nH]c2n1	mol4938	Nc1nc(N)c2cn[nH]c2n1