pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.34	IUPAC digitized pKa	1	0	c1ccc(CNCCNCc2cccc[nH+]2)nc1,c1ccc(CNCC[NH2+]Cc2ccccn2)nc1	c1ccc(CNCCNCc2ccccn2)nc1	mol6551	c1ccc(CNCCNCc2ccccn2)nc1
5.45	IUPAC digitized pKa	2	1	c1ccc(C[NH2+]CCNCc2cccc[nH+]2)nc1,c1ccc(C[NH2+]CC[NH2+]Cc2ccccn2)nc1	c1ccc(CNCCNCc2cccc[nH+]2)nc1,c1ccc(CNCC[NH2+]Cc2ccccn2)nc1	mol6551	c1ccc(CNCCNCc2ccccn2)nc1
1.81	IUPAC digitized pKa	4	3	c1ccc(C[NH2+]CC[NH2+]Cc2cccc[nH+]2)[nH+]c1	c1ccc(C[NH2+]CC[NH2+]Cc2cccc[nH+]2)nc1,c1ccc(CNCC[NH2+]Cc2cccc[nH+]2)[nH+]c1	mol6551	c1ccc(CNCCNCc2ccccn2)nc1
1.62	IUPAC digitized pKa	4	3	c1ccc(C[NH2+]CC[NH2+]Cc2cccc[nH+]2)[nH+]c1	c1ccc(C[NH2+]CC[NH2+]Cc2cccc[nH+]2)nc1,c1ccc(CNCC[NH2+]Cc2cccc[nH+]2)[nH+]c1	mol6551	c1ccc(CNCCNCc2ccccn2)nc1