pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.33	IUPAC digitized pKa	1	0	Nc1cnc2ncnc(N)c2[nH+]1,Nc1cnc2nc[nH+]c(N)c2n1,Nc1cnc2[nH+]cnc(N)c2n1,Nc1ncnc2ncc([NH3+])nc12,Nc1cnc2ncnc([NH3+])c2n1,Nc1c[nH+]c2ncnc(N)c2n1	Nc1cnc2ncnc(N)c2n1	mol4754	Nc1cnc2ncnc(N)c2n1
4.36999988555908	QSARToolbox	1	0	Nc1cnc2ncnc(N)c2[nH+]1,Nc1cnc2nc[nH+]c(N)c2n1,Nc1cnc2[nH+]cnc(N)c2n1,Nc1ncnc2ncc([NH3+])nc12,Nc1cnc2ncnc([NH3+])c2n1,Nc1c[nH+]c2ncnc(N)c2n1	Nc1cnc2ncnc(N)c2n1	mol4754	Nc1cnc2ncnc(N)c2n1
4.37	AttenGpKa training set	1	0	Nc1cnc2ncnc(N)c2[nH+]1,Nc1cnc2nc[nH+]c(N)c2n1,Nc1cnc2[nH+]cnc(N)c2n1,Nc1ncnc2ncc([NH3+])nc12,Nc1cnc2ncnc([NH3+])c2n1,Nc1c[nH+]c2ncnc(N)c2n1	Nc1cnc2ncnc(N)c2n1	mol4754	Nc1cnc2ncnc(N)c2n1