pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.16	Datawarrior	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2c[nH+]ccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccncc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2cnccc2[nH]1	mol14715	COc1cc([S+](C)[O-])ccc1-c1nc2cnccc2[nH]1
6.1599998	OCHEM	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2c[nH+]ccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccncc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2cnccc2[nH]1	mol14715	COc1cc([S+](C)[O-])ccc1-c1nc2cnccc2[nH]1
6.17000007629395	QSARToolbox	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2c[nH+]ccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccncc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2cnccc2[nH]1	mol14715	COc1cc([S+](C)[O-])ccc1-c1nc2cnccc2[nH]1