pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.53	Datawarrior	0	-1	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1O	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1[O-]	mol14420	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1O
7.5300002	OCHEM	0	-1	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1O	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1[O-]	mol14420	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1O
7.53000020980835	QSARToolbox	0	-1	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1O	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1[O-]	mol14420	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1O