pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
-0.85	AttenGpKa training set	0	-1	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C	mol31056	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C
4.86999988555908	QSARToolbox	-1	-2	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c([O-])c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C	mol31056	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C