
 CHEMBL375754

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.7529    0.0503    0.0852 C   0  0  0  0  0
    2.2603   -0.1437   -0.0449 C   0  0  0  0  0
    2.5822   -1.2965   -0.9825 C   0  0  0  0  0
    2.2795   -2.4738   -0.8370 O   0  0  0  0  0
    3.3167   -0.8235   -2.1433 C   0  0  0  0  0
    3.3823    0.4861   -1.9195 C   0  0  0  0  0
    2.7946    0.9956   -0.7637 O   0  0  0  0  0
    4.0617    1.3697   -2.8860 C   0  0  0  0  0
    4.5999    1.0222   -3.9218 O   0  0  0  0  0
    4.0292    2.6569   -2.5038 O   0  0  0  0  0
    2.9630   -0.2983    1.2807 C   0  0  0  0  0
    3.9336    0.4725    1.7979 C   0  0  0  0  0
    4.4073   -0.0234    3.1229 C   0  0  0  0  0
    3.3271   -1.0277    3.5102 C   0  0  0  0  0
    2.6452   -1.4396    2.2059 C   0  0  0  0  0
    0.2937    0.2146   -0.8970 H   0  0  0  0  0
    0.5230    0.9354    0.6893 H   0  0  0  0  0
    0.2621   -0.8181    0.5365 H   0  0  0  0  0
    3.6898   -1.4179   -2.9550 H   0  0  0  0  0
    4.5025    3.1355   -3.2143 H   0  0  0  0  0
    4.3582    1.3437    1.3152 H   0  0  0  0  0
    5.3870   -0.5013    3.0215 H   0  0  0  0  0
    4.4790    0.7830    3.8585 H   0  0  0  0  0
    2.5958   -0.5466    4.1731 H   0  0  0  0  0
    3.7362   -1.8868    4.0515 H   0  0  0  0  0
    1.5713   -1.5723    2.3639 H   0  0  0  0  0
    3.0669   -2.3746    1.8226 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  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 19  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 20  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 14 25  1  0  0  0
 15 26  1  0  0  0
 15 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL375754

>  <PubChem CID>
11413114

>  <Formula>
C11H12O4

>  <Molecular Weight>
208.213000

>  <IUPAC Name>
5-(cyclopenten-1-yl)-5-methyl-4-oxofuran-2-carboxylic acid

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(C(=O)C=C(O1)C(=O)O)C2=CCCC2

>  <Isomeric SMILES>
CC1(C(=O)C=C(O1)C(=O)O)C2=CCCC2

>  <InChI Std. ID>
InChI=1S/C11H12O4/c1-11(7-4-2-3-5-7)9(12)6-8(15-11)10(13)14/h4,6H,2-3,5H2,1H3,(H,13,14)

>  <InChI Key>
LDRXFNRHMPVZBO-UHFFFAOYSA-N

