pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.91	Datawarrior	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cccc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cccnc2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1nc2ncccc2[nH]1	mol14714	COc1cc([S+](C)[O-])ccc1-c1nc2ncccc2[nH]1
3.89	Datawarrior	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cccc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cccnc2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1nc2ncccc2[nH]1	mol14714	COc1cc([S+](C)[O-])ccc1-c1nc2ncccc2[nH]1
3.9000001	OCHEM	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cccc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cccnc2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1nc2ncccc2[nH]1	mol14714	COc1cc([S+](C)[O-])ccc1-c1nc2ncccc2[nH]1
3.91000008583069	QSARToolbox	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cccc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cccnc2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1nc2ncccc2[nH]1	mol14714	COc1cc([S+](C)[O-])ccc1-c1nc2ncccc2[nH]1