pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.55	Baltruschat ChEMBL	2	1	Cc1[nH+]c(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2ccc[nH+]c2)CO3)ccc1Br	Cc1nc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2ccc[nH+]c2)CO3)ccc1Br,Cc1[nH+]c(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)ccc1Br	mol20622	Cc1nc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)ccc1Br