pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.7	Datawarrior	1	0	COc1cc([S@+](C)[O-])ccc1-c1cn2ccc[nH+]c2n1,COc1cc([S@+](C)[O-])ccc1-c1cn2cccnc2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1cn2cccnc2n1	mol14716	COc1cc([S+](C)[O-])ccc1-c1cn2cccnc2n1
3.70000004768372	QSARToolbox	1	0	COc1cc([S@+](C)[O-])ccc1-c1cn2ccc[nH+]c2n1,COc1cc([S@+](C)[O-])ccc1-c1cn2cccnc2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1cn2cccnc2n1	mol14716	COc1cc([S+](C)[O-])ccc1-c1cn2cccnc2n1