pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.02	Datawarrior	0	-1	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH]ncc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH]ncc2[n-]1,COc1cc([S@@+](C)[O-])ccc1-c1nc2[n-]ncc2[nH]1	mol15525	COc1cc([S+](C)[O-])ccc1-c1nc2[nH]ncc2[nH]1
3.8	Datawarrior	1	0	COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2cn[nH]c2[nH+]1,COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH][nH+]cc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH]ncc2[nH]1	mol15525	COc1cc([S+](C)[O-])ccc1-c1nc2[nH]ncc2[nH]1