pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.5	OCHEM	2	1	Nc1nc(C2CC[NH2+]CC2)cc(C2CCCC2)[nH+]1,[NH3+]c1nc(C2CCCC2)cc(C2CC[NH2+]CC2)n1,Nc1nc(C2CCCC2)cc(C2CC[NH2+]CC2)[nH+]1	Nc1nc(C2CCCC2)cc(C2CC[NH2+]CC2)n1	mol19948	Nc1nc(C2CCCC2)cc(C2CCNCC2)n1