pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.58	SAMPL8	1	0	Nc1[nH+]c2ccc(Br)cc2n1CC1(CO)CCOCC1,[NH3+]c1nc2ccc(Br)cc2n1CC1(CO)CCOCC1	Nc1nc2ccc(Br)cc2n1CC1(CO)CCOCC1	SAMPL8-17	Nc1nc2ccc(Br)cc2n1CC1(CO)CCOCC1