pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.8	OCHEM	0	-1	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1	COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1	mol692	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
3.64000010490417	QSARToolbox	0	-1	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1	COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1	mol692	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
3.47	AttenGpKa training set	0	-1	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1	COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1	mol692	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1