
 CHEMBL221282

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.7797   -0.0361    0.0480 C   0  0  0  0  0
    2.2857   -0.2173   -0.1284 C   0  0  0  0  0
    2.5715   -1.3347   -1.1164 C   0  0  0  0  0
    2.2510   -2.5108   -1.0149 O   0  0  0  0  0
    3.2875   -0.8306   -2.2755 C   0  0  0  0  0
    3.3609    0.4708   -2.0146 C   0  0  0  0  0
    2.7963    0.9452   -0.8335 O   0  0  0  0  0
    4.0158    1.3823   -2.9723 C   0  0  0  0  0
    4.5284    1.0643   -4.0313 O   0  0  0  0  0
    3.9898    2.6568   -2.5517 O   0  0  0  0  0
    2.9940   -0.4022    1.2001 C   0  0  0  0  0
    3.1564   -1.6051    1.8741 C   0  0  0  0  0
    3.9910   -1.4340    3.3611 S   0  0  0  0  0
    4.1290    0.2337    3.1391 C   0  0  0  0  0
    3.5695    0.6750    1.9686 C   0  0  0  0  0
    4.9090    1.1945    4.3284 Cl  0  0  0  0  0
    0.2819    0.0984   -0.9195 H   0  0  0  0  0
    0.5604    0.8590    0.6417 H   0  0  0  0  0
    0.3228   -0.8986    0.5456 H   0  0  0  0  0
    3.6378   -1.4009   -3.1148 H   0  0  0  0  0
    4.4459    3.1582   -3.2585 H   0  0  0  0  0
    2.8262   -2.5907    1.5681 H   0  0  0  0  0
    3.5635    1.7161    1.6663 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  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 20  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 21  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL221282

>  <PubChem CID>
11379903

>  <Formula>
C10H7ClO4S

>  <Molecular Weight>
258.672000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C10H7ClO4S/c1-10(5-2-8(11)16-4-5)7(12)3-6(15-10)9(13)14/h2-4H,1H3,(H,13,14)

>  <InChI Key>
JPZPZVVRVYTIHX-UHFFFAOYSA-N

