pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.3	Datawarrior	0	-1	COC(=O)c1ccccc1S	COC(=O)c1ccccc1[S-]	mol14110	COC(=O)c1ccccc1S
6.3000002	OCHEM	0	-1	COC(=O)c1ccccc1S	COC(=O)c1ccccc1[S-]	mol14110	COC(=O)c1ccccc1S
6.30000019073486	QSARToolbox	0	-1	COC(=O)c1ccccc1S	COC(=O)c1ccccc1[S-]	mol14110	COC(=O)c1ccccc1S
8.52999973297119	QSARToolbox	0	-1	COC(=O)c1ccccc1S	COC(=O)c1ccccc1[S-]	mol14110	COC(=O)c1ccccc1S
6.8	AttenGpKa training set	0	-1	COC(=O)c1ccccc1S	COC(=O)c1ccccc1[S-]	mol14110	COC(=O)c1ccccc1S