
 CHEMBL223566

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.8068   -0.3563    1.9216 C   0  0  0  0  0
    2.0203   -0.5366    1.0758 C   0  0  0  0  0
    2.2530   -0.0730   -0.1999 C   0  0  0  0  0
    3.5417   -0.4436   -0.6801 C   0  0  0  0  0
    4.2643   -1.1903    0.2363 C   0  0  0  0  0
    3.3536   -1.4165    1.6782 S   0  0  0  0  0
    5.6597   -1.7611    0.1052 C   0  0  0  0  0
    5.6476   -3.2756    0.0597 C   0  0  0  0  0
    5.3958   -4.0487    0.9731 O   0  0  0  0  0
    6.0371   -3.7522   -1.2579 C   0  0  0  0  0
    6.3121   -2.6196   -1.8977 C   0  0  0  0  0
    6.1594   -1.4157   -1.2134 O   0  0  0  0  0
    6.7764   -2.6506   -3.2976 C   0  0  0  0  0
    6.9602   -3.6475   -3.9724 O   0  0  0  0  0
    6.9902   -1.4172   -3.7838 O   0  0  0  0  0
    6.6464   -1.2280    1.1355 C   0  0  0  0  0
    0.0441    0.2250    1.3927 H   0  0  0  0  0
    1.0532    0.1778    2.8453 H   0  0  0  0  0
    0.3676   -1.3245    2.1836 H   0  0  0  0  0
    1.5354    0.5098   -0.7653 H   0  0  0  0  0
    3.9204   -0.1696   -1.6586 H   0  0  0  0  0
    6.0927   -4.7743   -1.5806 H   0  0  0  0  0
    7.2949   -1.5652   -4.7024 H   0  0  0  0  0
    7.6572   -1.6048    0.9390 H   0  0  0  0  0
    6.3785   -1.5201    2.1562 H   0  0  0  0  0
    6.7050   -0.1343    1.0935 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  2  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 23  1  0  0  0
 16 24  1  0  0  0
 16 25  1  0  0  0
 16 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL223566

>  <PubChem CID>
11276453

>  <Formula>
C11H10O4S

>  <Molecular Weight>
238.257000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(S1)C2(C(=O)C=C(O2)C(=O)O)C

>  <Isomeric SMILES>
CC1=CC=C(S1)C2(C(=O)C=C(O2)C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C11H10O4S/c1-6-3-4-9(16-6)11(2)8(12)5-7(15-11)10(13)14/h3-5H,1-2H3,(H,13,14)

>  <InChI Key>
PXRNPXRNTIDHKJ-UHFFFAOYSA-N

