
 CHEMBL373752

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.6697    0.1449   -0.1654 C   0  0  0  0  0
    2.1892    0.0049   -0.2728 C   0  0  0  0  0
    2.5518   -1.1829   -1.1466 C   0  0  0  0  0
    2.2795   -2.3584   -0.9485 O   0  0  0  0  0
    3.2684   -0.7512   -2.3352 C   0  0  0  0  0
    3.2729    0.5706   -2.1952 C   0  0  0  0  0
    2.6671    1.1212   -1.0692 O   0  0  0  0  0
    3.8968    1.4251   -3.2235 C   0  0  0  0  0
    4.4308    1.0434   -4.2492 O   0  0  0  0  0
    3.8152    2.7290   -2.9112 O   0  0  0  0  0
    2.8683   -0.0301    1.0920 C   0  0  0  0  0
    2.5694   -1.0554    2.0096 C   0  0  0  0  0
    3.1630   -1.1055    3.2761 C   0  0  0  0  0
    4.0824   -0.1240    3.6376 C   0  0  0  0  0
    4.3981    0.8987    2.7419 C   0  0  0  0  0
    3.7951    0.9483    1.4834 C   0  0  0  0  0
    2.7577   -2.1546    4.0545 O   0  0  0  0  0
    3.3194   -2.2444    5.3576 C   0  0  0  0  0
    0.2125    0.2309   -1.1585 H   0  0  0  0  0
    0.3995    1.0537    0.3848 H   0  0  0  0  0
    0.2083   -0.7115    0.3375 H   0  0  0  0  0
    3.6603   -1.3782   -3.1132 H   0  0  0  0  0
    4.2488    3.1874   -3.6595 H   0  0  0  0  0
    1.8628   -1.8412    1.7424 H   0  0  0  0  0
    4.5705   -0.1242    4.6061 H   0  0  0  0  0
    5.1156    1.6644    3.0271 H   0  0  0  0  0
    4.0595    1.7672    0.8168 H   0  0  0  0  0
    2.8868   -3.1216    5.8483 H   0  0  0  0  0
    3.0635   -1.3665    5.9601 H   0  0  0  0  0
    4.4036   -2.3898    5.3102 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 17  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 27  1  0  0  0
 17 18  1  0  0  0
 18 28  1  0  0  0
 18 29  1  0  0  0
 18 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL373752

>  <PubChem CID>
11390981

>  <Formula>
C13H12O5

>  <Molecular Weight>
248.234000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C13H12O5/c1-13(8-4-3-5-9(6-8)17-2)11(14)7-10(18-13)12(15)16/h3-7H,1-2H3,(H,15,16)

>  <InChI Key>
KJRXFRPWDMVTLR-UHFFFAOYSA-N

