
 QUISQUALIC ACID

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.8000    1.3361    0.4018 C   0  0  0  0  0
    0.9795    2.6064    0.0989 C   0  0  0  0  0
   -0.3900    2.1838   -0.4410 C   0  0  0  0  0
   -0.6421    1.1748   -1.0777 O   0  0  0  0  0
   -1.3622    3.0922   -0.1946 O   0  0  0  0  0
    0.8330    3.5151    1.2675 N   0  0  0  0  0
    3.1069    1.5793    0.9955 N   0  0  0  0  0
    3.2409    1.9655    2.3293 C   0  0  0  0  0
    2.5239    1.6281    3.2585 O   0  0  0  0  0
    4.2624    2.8478    2.4190 N   0  0  0  0  0
    4.5518    3.2958    1.1850 C   0  0  0  0  0
    5.2442    4.2636    0.9167 O   0  0  0  0  0
    3.9045    2.5142    0.2611 O   0  0  0  0  0
    1.2435    0.6794    1.0823 H   0  0  0  0  0
    1.9758    0.7769   -0.5244 H   0  0  0  0  0
    1.4691    3.1788   -0.6973 H   0  0  0  0  0
   -2.1595    2.7143   -0.6237 H   0  0  0  0  0
    0.4430    2.9892    2.0538 H   0  0  0  0  0
    0.1083    4.1998    1.0276 H   0  0  0  0  0
    4.4702    3.3685    3.2513 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 17  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
M  END

>  <Chemical Name>
QUISQUALIC ACID

>  <PubChem CID>
40539

>  <Formula>
C5H7N3O5

>  <Molecular Weight>
189.127000

>  <IUPAC Name>
(2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid

>  <XlogP>
-3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C(C(C(=O)O)N)N1C(=O)NC(=O)O1

>  <Isomeric SMILES>
C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1

>  <InChI Std. ID>
InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1

>  <InChI Key>
ASNFTDCKZKHJSW-REOHCLBHSA-N

