pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.05	IUPAC digitized pKa	1	0	Nc1nc(Cc2n[nH]c(N)[nH+]2)n[nH]1,Nc1nc(Cc2nc(N)[nH][nH+]2)n[nH]1,Nc1nc(Cc2n[nH]c([NH3+])n2)n[nH]1	Nc1nc(Cc2n[nH]c(N)n2)n[nH]1	mol7661	Nc1nc(Cc2n[nH]c(N)n2)n[nH]1
3.3	IUPAC digitized pKa	2	1	[NH3+]c1nc(Cc2n[nH]c([NH3+])n2)n[nH]1,Nc1[nH]nc(Cc2n[nH]c([NH3+])n2)[nH+]1,Nc1[nH]nc(Cc2n[nH]c(N)[nH+]2)[nH+]1,Nc1nc(Cc2n[nH]c([NH3+])[nH+]2)n[nH]1	Nc1nc(Cc2n[nH]c(N)[nH+]2)n[nH]1,Nc1nc(Cc2nc(N)[nH][nH+]2)n[nH]1,Nc1nc(Cc2n[nH]c([NH3+])n2)n[nH]1	mol7661	Nc1nc(Cc2n[nH]c(N)n2)n[nH]1