pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.2	IUPAC digitized pKa	1	0	c1ccc(CC[NH2+]Cc2ccccn2)nc1,c1ccc(CNCCc2cccc[nH+]2)nc1	c1ccc(CCNCc2ccccn2)nc1	mol6550	c1ccc(CCNCc2ccccn2)nc1
4.0	IUPAC digitized pKa	2	1	c1ccc(CC[NH2+]Cc2cccc[nH+]2)nc1,c1ccc(C[NH2+]CCc2cccc[nH+]2)nc1	c1ccc(CC[NH2+]Cc2ccccn2)nc1,c1ccc(CNCCc2cccc[nH+]2)nc1	mol6550	c1ccc(CCNCc2ccccn2)nc1
2.22	IUPAC digitized pKa	3	2	c1ccc(CC[NH2+]Cc2cccc[nH+]2)[nH+]c1	c1ccc(CC[NH2+]Cc2cccc[nH+]2)nc1,c1ccc(C[NH2+]CCc2cccc[nH+]2)nc1	mol6550	c1ccc(CCNCc2ccccn2)nc1