pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.23	Datawarrior	0	-1	CSc1ccc(C(=O)O)cc1	CSc1ccc(C(=O)[O-])cc1	mol14108	CSc1ccc(C(=O)O)cc1
2.74000000953674	QSARToolbox	0	-1	CSc1ccc(C(=O)O)cc1	CSc1ccc(C(=O)[O-])cc1	mol14108	CSc1ccc(C(=O)O)cc1
4.19999980926514	QSARToolbox	0	-1	CSc1ccc(C(=O)O)cc1	CSc1ccc(C(=O)[O-])cc1	mol14108	CSc1ccc(C(=O)O)cc1
4.2	AttenGpKa training set	0	-1	CSc1ccc(C(=O)O)cc1	CSc1ccc(C(=O)[O-])cc1	mol14108	CSc1ccc(C(=O)O)cc1