
 CHEMBL376419

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.7748   -0.0949    0.1096 C   0  0  0  0  0
    2.2883   -0.0994   -0.0920 C   0  0  0  0  0
    2.7041   -1.2445   -0.9987 C   0  0  0  0  0
    2.4987   -2.4370   -0.8220 O   0  0  0  0  0
    3.3974   -0.7520   -2.1761 C   0  0  0  0  0
    3.3081    0.5644   -2.0190 C   0  0  0  0  0
    2.6418    1.0544   -0.8998 O   0  0  0  0  0
    3.8950    1.4734   -3.0219 C   0  0  0  0  0
    4.4817    1.1416   -4.0360 O   0  0  0  0  0
    3.7172    2.7640   -2.6957 O   0  0  0  0  0
    3.0291   -0.0413    1.2423 C   0  0  0  0  0
    3.3235   -1.2077    1.9722 C   0  0  0  0  0
    3.9866   -1.1282    3.1962 C   0  0  0  0  0
    4.3532    0.1025    3.7215 C   0  0  0  0  0
    4.0568    1.2714    3.0334 C   0  0  0  0  0
    3.3949    1.2004    1.8036 C   0  0  0  0  0
    4.9890    0.1744    4.8986 F   0  0  0  0  0
    4.2642   -2.2557    3.8652 F   0  0  0  0  0
    0.2497   -0.1146   -0.8527 H   0  0  0  0  0
    0.4486    0.8155    0.6259 H   0  0  0  0  0
    0.4404   -0.9596    0.6931 H   0  0  0  0  0
    3.8452   -1.3402   -2.9543 H   0  0  0  0  0
    4.1444    3.2607   -3.4236 H   0  0  0  0  0
    3.0444   -2.1950    1.6107 H   0  0  0  0  0
    4.3392    2.2305    3.4567 H   0  0  0  0  0
    3.1646    2.1308    1.2844 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  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 22  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 23  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 17  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>
CHEMBL376419

>  <PubChem CID>
11470798

>  <Formula>
C12H8F2O4

>  <Molecular Weight>
254.189000

>  <IUPAC Name>
5-(3,4-difluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C12H8F2O4/c1-12(6-2-3-7(13)8(14)4-6)10(15)5-9(18-12)11(16)17/h2-5H,1H3,(H,16,17)

>  <InChI Key>
NFCWTNPYAANPJO-UHFFFAOYSA-N

