
 CHEMBL223700

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.7123   -0.0624   -0.0101 C   0  0  0  0  0
    2.2396   -0.0592   -0.0852 C   0  0  0  0  0
    2.7349   -1.2448   -0.8935 C   0  0  0  0  0
    2.5827   -2.4292   -0.6306 O   0  0  0  0  0
    3.4345   -0.8010   -2.0874 C   0  0  0  0  0
    3.3163    0.5207   -2.0055 C   0  0  0  0  0
    2.6302    1.0597   -0.9204 O   0  0  0  0  0
    3.8998    1.3872   -3.0478 C   0  0  0  0  0
    4.4973    1.0138   -4.0410 O   0  0  0  0  0
    3.7036    2.6894   -2.7842 O   0  0  0  0  0
    2.8906    0.0316    1.2911 C   0  0  0  0  0
    3.7179    1.1112    1.6490 C   0  0  0  0  0
    4.3019    1.1701    2.9147 C   0  0  0  0  0
    4.0824    0.1769    3.8553 C   0  0  0  0  0
    3.2673   -0.8900    3.5133 C   0  0  0  0  0
    2.6772   -0.9740    2.2522 C   0  0  0  0  0
    3.0407   -1.8591    4.4093 F   0  0  0  0  0
    5.0891    2.2083    3.2247 F   0  0  0  0  0
    0.2700   -0.0712   -1.0136 H   0  0  0  0  0
    0.3441    0.8420    0.4879 H   0  0  0  0  0
    0.3253   -0.9335    0.5291 H   0  0  0  0  0
    3.9083   -1.4209   -2.8246 H   0  0  0  0  0
    4.1278    3.1586   -3.5317 H   0  0  0  0  0
    3.9228    1.9251    0.9571 H   0  0  0  0  0
    4.5384    0.2327    4.8361 H   0  0  0  0  0
    2.0564   -1.8410    2.0335 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 16  1  0  0  0
 11 12  2  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 25  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL223700

>  <PubChem CID>
11817645

>  <Formula>
C12H8F2O4

>  <Molecular Weight>
254.189000

>  <IUPAC Name>
5-(3,5-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(=CC(=C2)F)F

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

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

>  <InChI Key>
ALXBEPHGSHCMBN-UHFFFAOYSA-N

