pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.94	Datawarrior	0	-1	COc1cc([S@+](C)[O-])ccc1-c1nc2nccnc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2nccnc2[n-]1	mol14672	COc1cc([S+](C)[O-])ccc1-c1nc2nccnc2[nH]1
8.9399996	OCHEM	0	-1	COc1cc([S@+](C)[O-])ccc1-c1nc2nccnc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2nccnc2[n-]1	mol14672	COc1cc([S+](C)[O-])ccc1-c1nc2nccnc2[nH]1
9.0	QSARToolbox	0	-1	COc1cc([S@+](C)[O-])ccc1-c1nc2nccnc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2nccnc2[n-]1	mol14672	COc1cc([S+](C)[O-])ccc1-c1nc2nccnc2[nH]1