pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.91	Datawarrior	0	-1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ncncc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ncncc2[n-]1	mol14673	COc1cc([S+](C)[O-])ccc1-c1nc2ncncc2[nH]1
8.9099998	OCHEM	0	-1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ncncc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ncncc2[n-]1	mol14673	COc1cc([S+](C)[O-])ccc1-c1nc2ncncc2[nH]1
2.69	Datawarrior	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH+]cncc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2cncnc2[nH+]1,COc1cc([S@@+](C)[O-])ccc1-c1nc2nc[nH+]cc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ncncc2[nH]1	mol14673	COc1cc([S+](C)[O-])ccc1-c1nc2ncncc2[nH]1
2.6900001	OCHEM	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH+]cncc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2cncnc2[nH+]1,COc1cc([S@@+](C)[O-])ccc1-c1nc2nc[nH+]cc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ncncc2[nH]1	mol14673	COc1cc([S+](C)[O-])ccc1-c1nc2ncncc2[nH]1