"2" . "-4.8" . "87.36" . "InChIKey=DTGVSZSMDOMAEB-UHFFFAOYSA-N" . "1" . "InChIKey=XTHFKEDIFFGKHM-UHFFFAOYSA-N" . "9.46" . "5.75" . "5.36" . "CC1=C(CCO)SC=N1" . "2-oxo-3-sulfopropanoic acid" . "C20H23F3N4O5S" . "ALOGPS" . "5.2" . "85.43" . "ChemAxon" . "7" . "N[C@H](C(O)=O)C(F)(F)F" .