pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.49	Datawarrior	0	-1	COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[n-]1	mol14674	COc1cc([S+](C)[O-])ccc1-c1nc2cnncc2[nH]1
8.4899998	OCHEM	0	-1	COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[n-]1	mol14674	COc1cc([S+](C)[O-])ccc1-c1nc2cnncc2[nH]1
3.81	Datawarrior	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2c[nH+]ncc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cnncc2[nH+]1,COc1cc([S@+](C)[O-])ccc1-c1nc2cn[nH+]cc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[nH]1	mol14674	COc1cc([S+](C)[O-])ccc1-c1nc2cnncc2[nH]1
3.8099999	OCHEM	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2c[nH+]ncc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cnncc2[nH+]1,COc1cc([S@+](C)[O-])ccc1-c1nc2cn[nH+]cc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[nH]1	mol14674	COc1cc([S+](C)[O-])ccc1-c1nc2cnncc2[nH]1