pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.03000020980835	QSARToolbox	0	-1	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S@+](C)[O-])cc1	CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C/c1ccc([S@+](C)[O-])cc1	mol23690	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
4.03	AttenGpKa training set	0	-1	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S@+](C)[O-])cc1	CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C/c1ccc([S@+](C)[O-])cc1	mol23690	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1