
 CHEMBL375625

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.5766   -0.1736   -0.5527 C   0  0  0  0  0
    2.0435   -0.2561   -0.1112 C   0  0  0  0  0
    2.6936   -1.3903   -0.8823 C   0  0  0  0  0
    2.4899   -2.5875   -0.7360 O   0  0  0  0  0
    3.6079   -0.8724   -1.8877 C   0  0  0  0  0
    3.5386    0.4405   -1.6821 C   0  0  0  0  0
    2.7054    0.9132   -0.6670 O   0  0  0  0  0
    4.3437    1.3633   -2.5049 C   0  0  0  0  0
    5.1086    1.0482   -3.3993 O   0  0  0  0  0
    4.1355    2.6478   -2.1723 O   0  0  0  0  0
    2.3207   -0.3246    1.3788 C   0  0  0  0  0
    3.6415   -0.4114    1.8467 C   0  0  0  0  0
    3.9521   -0.4813    3.2058 C   0  0  0  0  0
    2.9332   -0.4649    4.1502 C   0  0  0  0  0
    1.6131   -0.3783    3.7206 C   0  0  0  0  0
    1.3197   -0.3097    2.3557 C   0  0  0  0  0
    0.0264   -0.2262    2.0174 F   0  0  0  0  0
    4.6621   -0.4335    0.9774 F   0  0  0  0  0
    0.4941   -0.1235   -1.6456 H   0  0  0  0  0
    0.0999    0.7371   -0.1731 H   0  0  0  0  0
    0.0013   -1.0456   -0.2239 H   0  0  0  0  0
    4.1827   -1.4448   -2.5903 H   0  0  0  0  0
    4.7157    3.1535   -2.7767 H   0  0  0  0  0
    4.9915   -0.5499    3.5132 H   0  0  0  0  0
    3.1641   -0.5201    5.2108 H   0  0  0  0  0
    0.7988   -0.3643    4.4405 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 18  1  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 26  1  0  0  0
 16 17  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL375625

>  <PubChem CID>
11322762

>  <Formula>
C12H8F2O4

>  <Molecular Weight>
254.189000

>  <IUPAC Name>
5-(2,6-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=C(C=CC=C2F)F

>  <Isomeric SMILES>
CC1(C(=O)C=C(O1)C(=O)O)C2=C(C=CC=C2F)F

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

>  <InChI Key>
NINDTCSJSZFQTN-UHFFFAOYSA-N

