pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.71	Datawarrior	0	-1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[n-]1	mol14671	COc1cc([S+](C)[O-])ccc1-c1nc2nnccc2[nH]1
8.7	Datawarrior	0	-1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[n-]1	mol14671	COc1cc([S+](C)[O-])ccc1-c1nc2nnccc2[nH]1
8.7049999	OCHEM	0	-1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[n-]1	mol14671	COc1cc([S+](C)[O-])ccc1-c1nc2nnccc2[nH]1
3.63	Datawarrior	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH+]nccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1nc2n[nH+]ccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccnnc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[nH]1	mol14671	COc1cc([S+](C)[O-])ccc1-c1nc2nnccc2[nH]1
3.6300001	OCHEM	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH+]nccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1nc2n[nH+]ccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccnnc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[nH]1	mol14671	COc1cc([S+](C)[O-])ccc1-c1nc2nnccc2[nH]1