
 CHEMBL223623

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.5176   -1.1361    1.3319 C   0  0  0  0  0
    1.8197   -0.8352    0.6704 C   0  0  0  0  0
    2.0465    0.2159   -0.1933 C   0  0  0  0  0
    3.6555    0.2747   -0.7546 S   0  0  0  0  0
    4.0944   -1.1368    0.1243 C   0  0  0  0  0
    3.0138   -1.6053    0.8545 C   0  0  0  0  0
    5.5096   -1.6734    0.0795 C   0  0  0  0  0
    5.5342   -3.1878    0.1348 C   0  0  0  0  0
    5.2361   -3.9010    1.0839 O   0  0  0  0  0
    6.0004   -3.7421   -1.1250 C   0  0  0  0  0
    6.2863   -2.6466   -1.8220 C   0  0  0  0  0
    6.0834   -1.4064   -1.2227 O   0  0  0  0  0
    6.8175   -2.7579   -3.1938 C   0  0  0  0  0
    7.0246   -3.7937   -3.8008 O   0  0  0  0  0
    7.0708   -1.5563   -3.7361 O   0  0  0  0  0
    6.3984   -1.0661    1.1556 C   0  0  0  0  0
   -0.2520   -0.4099    1.0506 H   0  0  0  0  0
    0.6289   -1.1085    2.4207 H   0  0  0  0  0
    0.1664   -2.1322    1.0437 H   0  0  0  0  0
    1.3394    0.9665   -0.5204 H   0  0  0  0  0
    3.0677   -2.4742    1.5033 H   0  0  0  0  0
    6.0871   -4.7811   -1.3801 H   0  0  0  0  0
    7.4072   -1.7561   -4.6334 H   0  0  0  0  0
    7.4152   -1.4727    1.1005 H   0  0  0  0  0
    6.0109   -1.2649    2.1612 H   0  0  0  0  0
    6.4874    0.0189    1.0301 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  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 21  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>
CHEMBL223623

>  <PubChem CID>
11218626

>  <Formula>
C11H10O4S

>  <Molecular Weight>
238.257000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CSC(=C1)C2(C(=O)C=C(O2)C(=O)O)C

>  <Isomeric SMILES>
CC1=CSC(=C1)C2(C(=O)C=C(O2)C(=O)O)C

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

>  <InChI Key>
IGVRQQOEOAUGSS-UHFFFAOYSA-N

