
 CHEMBL373880

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.6961   -0.1459    0.0247 C   0  0  0  0  0
    2.2077   -0.0379   -0.0943 C   0  0  0  0  0
    2.7972   -1.2029   -0.8566 C   0  0  0  0  0
    2.7140   -2.3905   -0.5754 O   0  0  0  0  0
    3.5029   -0.7369   -2.0388 C   0  0  0  0  0
    3.2924    0.5757   -1.9896 C   0  0  0  0  0
    2.5440    1.0907   -0.9338 O   0  0  0  0  0
    3.8340    1.4521   -3.0453 C   0  0  0  0  0
    4.5421    1.1025   -3.9734 O   0  0  0  0  0
    3.4426    2.7273   -2.8956 O   0  0  0  0  0
    2.8780    0.1248    1.2320 C   0  0  0  0  0
    3.3532   -0.7671    2.1766 C   0  0  0  0  0
    3.8678    0.0064    3.2440 C   0  0  0  0  0
    3.6673    1.3200    2.8952 C   0  0  0  0  0
    3.0614    1.4030    1.6844 O   0  0  0  0  0
    0.2311   -0.2551   -0.9620 H   0  0  0  0  0
    0.2718    0.7592    0.4745 H   0  0  0  0  0
    0.3972   -1.0052    0.6350 H   0  0  0  0  0
    4.0344   -1.3379   -2.7517 H   0  0  0  0  0
    3.8569    3.2033   -3.6435 H   0  0  0  0  0
    3.3302   -1.8470    2.1014 H   0  0  0  0  0
    4.3247   -0.3492    4.1568 H   0  0  0  0  0
    3.8842    2.2646    3.3746 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  2  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL373880

>  <PubChem CID>
11367769

>  <Formula>
C10H8O5

>  <Molecular Weight>
208.169000

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

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(C(=O)C=C(O1)C(=O)O)C2=CC=CO2

>  <Isomeric SMILES>
CC1(C(=O)C=C(O1)C(=O)O)C2=CC=CO2

>  <InChI Std. ID>
InChI=1S/C10H8O5/c1-10(8-3-2-4-14-8)7(11)5-6(15-10)9(12)13/h2-5H,1H3,(H,12,13)

>  <InChI Key>
HWWTURDCJBNZDY-UHFFFAOYSA-N

