
 CHEMBL424750

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.8037    0.0090    0.0344 C   0  0  0  0  0
    2.3013   -0.1900   -0.1530 C   0  0  0  0  0
    2.5896   -1.3581   -1.0745 C   0  0  0  0  0
    2.2552   -2.5243   -0.9180 O   0  0  0  0  0
    3.3315   -0.9202   -2.2448 C   0  0  0  0  0
    3.4212    0.3909   -2.0431 C   0  0  0  0  0
    2.8453    0.9270   -0.8944 O   0  0  0  0  0
    4.1110    1.2476   -3.0267 C   0  0  0  0  0
    4.6393    0.8730   -4.0581 O   0  0  0  0  0
    4.0985    2.5403   -2.6651 O   0  0  0  0  0
    3.0380   -0.3218    1.1639 C   0  0  0  0  0
    3.2929   -1.4660    1.9087 C   0  0  0  0  0
    3.9989   -1.1956    3.1192 C   0  0  0  0  0
    4.2400    0.1441    3.2602 C   0  0  0  0  0
    3.6370    1.0743    1.9867 S   0  0  0  0  0
    5.0531    0.9072    4.5655 Cl  0  0  0  0  0
    0.2954    0.0967   -0.9329 H   0  0  0  0  0
    0.5930    0.9335    0.5841 H   0  0  0  0  0
    0.3491   -0.8258    0.5791 H   0  0  0  0  0
    3.6892   -1.5342   -3.0493 H   0  0  0  0  0
    4.5831    3.0032   -3.3787 H   0  0  0  0  0
    2.9878   -2.4618    1.6028 H   0  0  0  0  0
    4.3019   -1.9453    3.8394 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  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL424750

>  <PubChem CID>
11311474

>  <Formula>
C10H7ClO4S

>  <Molecular Weight>
258.672000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(C(=O)C=C(O1)C(=O)O)C2=CC=C(S2)Cl

>  <Isomeric SMILES>
CC1(C(=O)C=C(O1)C(=O)O)C2=CC=C(S2)Cl

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

>  <InChI Key>
OIUBTTBLZOOEFX-UHFFFAOYSA-N

