pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.77	SAMPL6	1	0	COc1cc2[nH+]cnc(Nc3cccc(C)c3)c2cc1OC,COc1cc2ncnc([NH2+]c3cccc(C)c3)c2cc1OC,COc1cc2nc[nH+]c(Nc3cccc(C)c3)c2cc1OC	COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC	SM13	COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC