pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.9	AttenGpKa training set	3	2	Nc1nc(Nc2nc([NH3+])nc([NH3+])n2)nc(N)[nH+]1,Nc1nc(N)[nH+]c(Nc2nc([NH3+])nc([NH3+])n2)n1,Nc1nc(N)nc(Nc2nc([NH3+])[nH+]c([NH3+])n2)n1,Nc1nc([NH3+])nc(Nc2nc(N)[nH+]c([NH3+])n2)n1,Nc1nc([NH3+])nc(Nc2nc([NH3+])nc([NH3+])n2)n1	Nc1nc([NH3+])nc(Nc2nc(N)[nH+]c(N)n2)n1,Nc1nc(N)nc(Nc2nc([NH3+])nc([NH3+])n2)n1,Nc1nc([NH3+])nc(Nc2nc(N)nc([NH3+])n2)n1	mol7621	Nc1nc(N)nc(Nc2nc(N)nc(N)n2)n1