pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.1	SAMPL6	1	0	Fc1c[nH+]c(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1,Fc1cnc([NH2+]c2cccc(Br)c2)nc1Nc1cccc(Br)c1,Fc1cnc(Nc2cccc(Br)c2)nc1[NH2+]c1cccc(Br)c1,Fc1cnc(Nc2cccc(Br)c2)[nH+]c1Nc1cccc(Br)c1	Fc1cnc(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1	SM21	Fc1cnc(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1