pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.56	IUPAC digitized pKa	1	0	Nc1nc2ncnc(N)c2[nH+]c1N,Nc1nc2[nH+]cnc(N)c2nc1N,Nc1nc2nc[nH+]c(N)c2nc1N,Nc1nc2c(N)ncnc2[nH+]c1N,Nc1nc2c(N)ncnc2nc1[NH3+],Nc1nc2ncnc([NH3+])c2nc1N,Nc1nc2ncnc(N)c2nc1[NH3+]	Nc1nc2ncnc(N)c2nc1N	mol4844	Nc1nc2ncnc(N)c2nc1N
5.57000017166138	QSARToolbox	1	0	Nc1nc2ncnc(N)c2[nH+]c1N,Nc1nc2[nH+]cnc(N)c2nc1N,Nc1nc2nc[nH+]c(N)c2nc1N,Nc1nc2c(N)ncnc2[nH+]c1N,Nc1nc2c(N)ncnc2nc1[NH3+],Nc1nc2ncnc([NH3+])c2nc1N,Nc1nc2ncnc(N)c2nc1[NH3+]	Nc1nc2ncnc(N)c2nc1N	mol4844	Nc1nc2ncnc(N)c2nc1N
5.57	AttenGpKa training set	1	0	Nc1nc2ncnc(N)c2[nH+]c1N,Nc1nc2[nH+]cnc(N)c2nc1N,Nc1nc2nc[nH+]c(N)c2nc1N,Nc1nc2c(N)ncnc2[nH+]c1N,Nc1nc2c(N)ncnc2nc1[NH3+],Nc1nc2ncnc([NH3+])c2nc1N,Nc1nc2ncnc(N)c2nc1[NH3+]	Nc1nc2ncnc(N)c2nc1N	mol4844	Nc1nc2ncnc(N)c2nc1N