pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.17	Datawarrior	1	0	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2[nH+]1,COc1cc([NH2+]S(C)(=O)=O)ccc1-c1cn2cccnc2n1,COc1cc(NS(C)(=O)=O)ccc1-c1cn2ccc[nH+]c2n1	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2n1	mol15031	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2n1
4.1700001	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2[nH+]1,COc1cc([NH2+]S(C)(=O)=O)ccc1-c1cn2cccnc2n1,COc1cc(NS(C)(=O)=O)ccc1-c1cn2ccc[nH+]c2n1	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2n1	mol15031	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2n1
4.17000007629395	QSARToolbox	1	0	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2[nH+]1,COc1cc([NH2+]S(C)(=O)=O)ccc1-c1cn2cccnc2n1,COc1cc(NS(C)(=O)=O)ccc1-c1cn2ccc[nH+]c2n1	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2n1	mol15031	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2n1