pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.88	Datawarrior	1	0	COc1cc([S@@+](C)[O-])ccc1-c1cn2cc[nH+]cc2n1,COc1cc([S@@+](C)[O-])ccc1-c1cn2ccncc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1cn2ccncc2n1	mol14717	COc1cc([S+](C)[O-])ccc1-c1cn2ccncc2n1
2.8800001	OCHEM	1	0	COc1cc([S@@+](C)[O-])ccc1-c1cn2cc[nH+]cc2n1,COc1cc([S@@+](C)[O-])ccc1-c1cn2ccncc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1cn2ccncc2n1	mol14717	COc1cc([S+](C)[O-])ccc1-c1cn2ccncc2n1
2.88000011444092	QSARToolbox	1	0	COc1cc([S@@+](C)[O-])ccc1-c1cn2cc[nH+]cc2n1,COc1cc([S@@+](C)[O-])ccc1-c1cn2ccncc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1cn2ccncc2n1	mol14717	COc1cc([S+](C)[O-])ccc1-c1cn2ccncc2n1