pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.95	Datawarrior	1	0	COc1cc(OS(C)(=O)=O)ccc1-c1cn2ccc[nH+]c2n1,COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2[nH+]1	COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2n1	mol15046	COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2n1
3.95000004768372	QSARToolbox	1	0	COc1cc(OS(C)(=O)=O)ccc1-c1cn2ccc[nH+]c2n1,COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2[nH+]1	COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2n1	mol15046	COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2n1