pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.17	IUPAC digitized pKa	1	0	c1ccc(C[NH+](Cc2ccccn2)Cc2ccccn2)nc1	c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1	mol6388	c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
2.55	IUPAC digitized pKa	2	1	c1ccc(CN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(C[NH+](Cc2ccccn2)Cc2cccc[nH+]2)nc1	c1ccc(C[NH+](Cc2ccccn2)Cc2ccccn2)nc1	mol6388	c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
4.35	IUPAC digitized pKa	3	2	c1ccc(C[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(CN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)[nH+]c1	c1ccc(CN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(C[NH+](Cc2ccccn2)Cc2cccc[nH+]2)nc1	mol6388	c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1