
 CHEMBL219950

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.7244   -0.2893   -1.2073 C   0  0  0  0  0
    2.4859    0.0885    0.0544 C   0  0  0  0  0
    3.0083    1.5017   -0.0112 C   0  0  0  0  0
    2.2258    2.5685    0.4408 C   0  0  0  0  0
    2.7062    3.8733    0.3632 C   0  0  0  0  0
    3.9669    4.1249   -0.1800 C   0  0  0  0  0
    4.7691    3.0769   -0.6644 C   0  0  0  0  0
    4.2752    1.7644   -0.5560 C   0  0  0  0  0
    6.1533    3.3622   -1.2380 C   0  0  0  0  0
    6.5300    2.5095   -2.4375 C   0  0  0  0  0
    6.7863    1.3129   -2.4459 O   0  0  0  0  0
    6.5886    3.3097   -3.6482 C   0  0  0  0  0
    6.3809    4.5354   -3.1792 C   0  0  0  0  0
    6.1887    4.6978   -1.8109 O   0  0  0  0  0
    6.3781    5.6896   -4.0983 C   0  0  0  0  0
    6.5464    5.6488   -5.3034 O   0  0  0  0  0
    6.1659    6.8481   -3.4524 O   0  0  0  0  0
    7.2315    3.2797   -0.1601 C   0  0  0  0  0
    1.3645   -1.3206   -1.1379 H   0  0  0  0  0
    2.3616   -0.2111   -2.0949 H   0  0  0  0  0
    0.8576    0.3631   -1.3581 H   0  0  0  0  0
    3.3200   -0.6072    0.2063 H   0  0  0  0  0
    1.8338   -0.0244    0.9291 H   0  0  0  0  0
    1.2384    2.3878    0.8596 H   0  0  0  0  0
    2.0979    4.6979    0.7262 H   0  0  0  0  0
    4.3183    5.1548   -0.2214 H   0  0  0  0  0
    4.8764    0.9216   -0.8962 H   0  0  0  0  0
    6.7741    2.9586   -4.6452 H   0  0  0  0  0
    6.1851    7.5271   -4.1576 H   0  0  0  0  0
    8.2216    3.5006   -0.5762 H   0  0  0  0  0
    7.2731    2.2853    0.2976 H   0  0  0  0  0
    7.0535    4.0160    0.6323 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  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 27  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 29  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL219950

>  <PubChem CID>
11184165

>  <Formula>
C14H14O4

>  <Molecular Weight>
246.262000

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

>  <XlogP>
2.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC=CC(=C1)C2(C(=O)C=C(O2)C(=O)O)C

>  <Isomeric SMILES>
CCC1=CC=CC(=C1)C2(C(=O)C=C(O2)C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C14H14O4/c1-3-9-5-4-6-10(7-9)14(2)12(15)8-11(18-14)13(16)17/h4-8H,3H2,1-2H3,(H,16,17)

>  <InChI Key>
HUOYXUKHQBGESB-UHFFFAOYSA-N

