pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.46	Datawarrior	1	0	COc1cc([S@+](C)[O-])ccc1-c1cn2cc[nH+]c(OC)c2n1,COc1cc([S@+](C)[O-])ccc1-c1cn2ccnc(OC)c2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1cn2ccnc(OC)c2n1	mol15049	COc1cc([S+](C)[O-])ccc1-c1cn2ccnc(OC)c2n1
2.46000003814697	QSARToolbox	1	0	COc1cc([S@+](C)[O-])ccc1-c1cn2cc[nH+]c(OC)c2n1,COc1cc([S@+](C)[O-])ccc1-c1cn2ccnc(OC)c2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1cn2ccnc(OC)c2n1	mol15049	COc1cc([S+](C)[O-])ccc1-c1cn2ccnc(OC)c2n1