
 CHEMBL376889

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.7398   -0.0653   -0.0051 C   0  0  0  0  0
    2.2674   -0.0566   -0.0736 C   0  0  0  0  0
    2.7698   -1.2318   -0.8935 C   0  0  0  0  0
    2.6090   -2.4204   -0.6542 O   0  0  0  0  0
    3.4815   -0.7727   -2.0741 C   0  0  0  0  0
    3.3550    0.5476   -1.9802 C   0  0  0  0  0
    2.6562    1.0725   -0.8966 O   0  0  0  0  0
    3.9387    1.4278   -3.0113 C   0  0  0  0  0
    4.5499    1.0669   -4.0001 O   0  0  0  0  0
    3.7217    2.7254   -2.7443 O   0  0  0  0  0
    2.9109    0.0215    1.3070 C   0  0  0  0  0
    3.7128    1.1113    1.6862 C   0  0  0  0  0
    4.2863    1.1580    2.9546 C   0  0  0  0  0
    4.0793    0.1397    3.8749 C   0  0  0  0  0
    3.2874   -0.9483    3.5209 C   0  0  0  0  0
    2.7108   -1.0078    2.2481 C   0  0  0  0  0
    5.0515    2.2049    3.2916 F   0  0  0  0  0
    0.3020   -0.0771   -1.0106 H   0  0  0  0  0
    0.3665    0.8387    0.4897 H   0  0  0  0  0
    0.3533   -0.9369    0.5337 H   0  0  0  0  0
    3.9630   -1.3821   -2.8144 H   0  0  0  0  0
    4.1472    3.2037   -3.4857 H   0  0  0  0  0
    3.9045    1.9403    1.0104 H   0  0  0  0  0
    4.5361    0.2003    4.8573 H   0  0  0  0  0
    3.1195   -1.7539    4.2313 H   0  0  0  0  0
    2.1047   -1.8782    1.9944 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  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 21  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 22  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 14  2  0  0  0
 13 17  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>
CHEMBL376889

>  <PubChem CID>
11160694

>  <Formula>
C12H9FO4

>  <Molecular Weight>
236.198000

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

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C12H9FO4/c1-12(7-3-2-4-8(13)5-7)10(14)6-9(17-12)11(15)16/h2-6H,1H3,(H,15,16)

>  <InChI Key>
BLOJHYLVLSDXLQ-UHFFFAOYSA-N

