pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.82	IUPAC digitized pKa	1	0	Nc1nc(N)c2[nH+]c(N)c(N)nc2n1,Nc1nc([NH3+])c2nc(N)c(N)nc2n1,Nc1nc(N)c2nc([NH3+])c(N)nc2n1,Nc1nc2nc([NH3+])nc(N)c2nc1N,Nc1nc(N)c2nc(N)c(N)[nH+]c2n1,Nc1nc(N)c2nc(N)c(N)nc2[nH+]1,Nc1nc2nc(N)c(N)nc2c(N)[nH+]1,Nc1nc(N)c2nc(N)c([NH3+])nc2n1	Nc1nc(N)c2nc(N)c(N)nc2n1	mol4842	Nc1nc(N)c2nc(N)c(N)nc2n1
6.8600001335144	QSARToolbox	1	0	Nc1nc(N)c2[nH+]c(N)c(N)nc2n1,Nc1nc([NH3+])c2nc(N)c(N)nc2n1,Nc1nc(N)c2nc([NH3+])c(N)nc2n1,Nc1nc2nc([NH3+])nc(N)c2nc1N,Nc1nc(N)c2nc(N)c(N)[nH+]c2n1,Nc1nc(N)c2nc(N)c(N)nc2[nH+]1,Nc1nc2nc(N)c(N)nc2c(N)[nH+]1,Nc1nc(N)c2nc(N)c([NH3+])nc2n1	Nc1nc(N)c2nc(N)c(N)nc2n1	mol4842	Nc1nc(N)c2nc(N)c(N)nc2n1
6.86	AttenGpKa training set	1	0	Nc1nc(N)c2[nH+]c(N)c(N)nc2n1,Nc1nc([NH3+])c2nc(N)c(N)nc2n1,Nc1nc(N)c2nc([NH3+])c(N)nc2n1,Nc1nc2nc([NH3+])nc(N)c2nc1N,Nc1nc(N)c2nc(N)c(N)[nH+]c2n1,Nc1nc(N)c2nc(N)c(N)nc2[nH+]1,Nc1nc2nc(N)c(N)nc2c(N)[nH+]1,Nc1nc(N)c2nc(N)c([NH3+])nc2n1	Nc1nc(N)c2nc(N)c(N)nc2n1	mol4842	Nc1nc(N)c2nc(N)c(N)nc2n1