pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.30000019073486	QSARToolbox	-1	-2	CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(S(=O)(=O)[O-])=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O	CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c([O-])c4c(c3C2=O)C(=O)C(S(=O)(=O)[O-])=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O	mol37915	COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(S(=O)(=O)O)=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O