pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.86	IUPAC digitized pKa	1	0	Nc1nc(CCc2n[nH]c(N)[nH+]2)n[nH]1,Nc1nc(CCc2nc(N)[nH][nH+]2)n[nH]1,Nc1nc(CCc2n[nH]c([NH3+])n2)n[nH]1	Nc1nc(CCc2n[nH]c(N)n2)n[nH]1	mol7660	Nc1nc(CCc2n[nH]c(N)n2)n[nH]1
3.7	IUPAC digitized pKa	2	1	Nc1[nH]nc(CCc2n[nH]c([NH3+])n2)[nH+]1,Nc1nc(CCc2n[nH]c([NH3+])[nH+]2)n[nH]1,[NH3+]c1nc(CCc2n[nH]c([NH3+])n2)n[nH]1,Nc1[nH]nc(CCc2n[nH]c(N)[nH+]2)[nH+]1	Nc1nc(CCc2n[nH]c(N)[nH+]2)n[nH]1,Nc1nc(CCc2nc(N)[nH][nH+]2)n[nH]1,Nc1nc(CCc2n[nH]c([NH3+])n2)n[nH]1	mol7660	Nc1nc(CCc2n[nH]c(N)n2)n[nH]1