
 CHEMBL374111

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.7558   -0.1309    0.0856 C   0  0  0  0  0
    2.2735   -0.1098   -0.0803 C   0  0  0  0  0
    2.7248   -1.2408   -0.9881 C   0  0  0  0  0
    2.5440   -2.4393   -0.8242 O   0  0  0  0  0
    3.4095   -0.7261   -2.1616 C   0  0  0  0  0
    3.2954    0.5870   -1.9949 C   0  0  0  0  0
    2.6258    1.0568   -0.8700 O   0  0  0  0  0
    3.8573    1.5137   -2.9972 C   0  0  0  0  0
    4.4367    1.1983   -4.0207 O   0  0  0  0  0
    3.6606    2.7987   -2.6606 O   0  0  0  0  0
    2.9782   -0.0539    1.2721 C   0  0  0  0  0
    3.2945    1.1862    1.8603 C   0  0  0  0  0
    3.9097    1.2475    3.1122 C   0  0  0  0  0
    4.2162    0.0817    3.8067 C   0  0  0  0  0
    3.8973   -1.1540    3.2488 C   0  0  0  0  0
    3.2772   -1.2210    1.9977 C   0  0  0  0  0
    4.2842    2.7776    3.8054 Cl  0  0  0  0  0
    0.2538   -0.1555   -0.8885 H   0  0  0  0  0
    0.4031    0.7723    0.5970 H   0  0  0  0  0
    0.4219   -1.0030    0.6584 H   0  0  0  0  0
    3.8636   -1.2996   -2.9473 H   0  0  0  0  0
    4.0737    3.3086   -3.3868 H   0  0  0  0  0
    3.0567    2.1144    1.3441 H   0  0  0  0  0
    4.6946    0.1285    4.7811 H   0  0  0  0  0
    4.1260   -2.0691    3.7893 H   0  0  0  0  0
    3.0269   -2.2059    1.6038 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>
CHEMBL374111

>  <PubChem CID>
11322738

>  <Formula>
C12H9ClO4

>  <Molecular Weight>
252.650000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C12H9ClO4/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>
DCWNQFBOTWDFNR-UHFFFAOYSA-N

