
 ACIFRAN

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.7261   -0.1677    0.0387 C   0  0  0  0  0
    2.2475   -0.0981   -0.0793 C   0  0  0  0  0
    2.7657   -1.2329   -0.9460 C   0  0  0  0  0
    2.6178   -2.4344   -0.7626 O   0  0  0  0  0
    3.4646   -0.7220   -2.1117 C   0  0  0  0  0
    3.2938    0.5893   -1.9857 C   0  0  0  0  0
    2.5809    1.0626   -0.8885 O   0  0  0  0  0
    3.8313    1.5072   -3.0088 C   0  0  0  0  0
    4.4599    1.1883   -4.0013 O   0  0  0  0  0
    3.5398    2.7902   -2.7374 O   0  0  0  0  0
    2.9045    0.0075    1.2931 C   0  0  0  0  0
    3.1900    1.2650    1.8559 C   0  0  0  0  0
    3.7596    1.3733    3.1271 C   0  0  0  0  0
    4.0481    0.2277    3.8625 C   0  0  0  0  0
    3.7600   -1.0259    3.3308 C   0  0  0  0  0
    3.1864   -1.1355    2.0614 C   0  0  0  0  0
    0.2568   -0.2238   -0.9507 H   0  0  0  0  0
    0.3275    0.7312    0.5236 H   0  0  0  0  0
    0.4024   -1.0414    0.6147 H   0  0  0  0  0
    3.9559   -1.2980   -2.8727 H   0  0  0  0  0
    3.9378    3.2921   -3.4776 H   0  0  0  0  0
    2.9650    2.1795    1.3090 H   0  0  0  0  0
    3.9733    2.3544    3.5439 H   0  0  0  0  0
    4.4904    0.3112    4.8517 H   0  0  0  0  0
    3.9765   -1.9229    3.9061 H   0  0  0  0  0
    2.9588   -2.1327    1.6878 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 21  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 13 14  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 16  2  0  0  0
 15 25  1  0  0  0
 16 26  1  0  0  0
M  END

>  <Chemical Name>
ACIFRAN

>  <PubChem CID>
51576

>  <Formula>
C12H10O4

>  <Molecular Weight>
218.208000

>  <IUPAC Name>
5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(C(=O)C=C(O1)C(=O)O)C2=CC=CC=C2

>  <Isomeric SMILES>
CC1(C(=O)C=C(O1)C(=O)O)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h2-7H,1H3,(H,14,15)

>  <InChI Key>
DFDGRKNOFOJBAJ-UHFFFAOYSA-N

