pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.76	Datawarrior	1	0	COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccccc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ccccc2[nH]1	mol14683	COc1cc([S+](C)[O-])ccc1-c1nc2ccccc2[nH]1
4.7600002	OCHEM	1	0	COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccccc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ccccc2[nH]1	mol14683	COc1cc([S+](C)[O-])ccc1-c1nc2ccccc2[nH]1
4.73999977111816	QSARToolbox	1	0	COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccccc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ccccc2[nH]1	mol14683	COc1cc([S+](C)[O-])ccc1-c1nc2ccccc2[nH]1