pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.63	SAMPL8	1	0	[NH3+]c1nc2ccc(Br)cc2n1CC1(O)CCOCC1,Nc1[nH+]c2ccc(Br)cc2n1CC1(O)CCOCC1	Nc1nc2ccc(Br)cc2n1CC1(O)CCOCC1	SAMPL8-7	Nc1nc2ccc(Br)cc2n1CC1(O)CCOCC1