pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.44000005722046	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21	O=S1(=O)OC(c2cc(Cl)c([O-])c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21	mol31031	O=S1(=O)OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21
4.0	AttenGpKa training set	0	-1	O=S1(=O)OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21	O=S1(=O)OC(c2cc(Cl)c([O-])c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21	mol31031	O=S1(=O)OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21