
 CHEMBL1914491

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.9750    0.3649    0.0572 C   0  0  0  0  0
    2.4649    0.0581   -0.0806 C   0  0  0  0  0
    3.2556    0.8605    0.9454 C   0  0  0  0  0
    3.2962    2.0822    0.9910 O   0  0  0  0  0
    3.9902    0.0426    1.9213 C   0  0  0  0  0
    3.8408   -1.3142    1.7266 C   0  0  0  0  0
    2.8208   -1.6662    0.3622 S   0  0  0  0  0
    3.6633   -2.2877   -0.6379 O   0  0  0  0  0
    1.6367   -2.3164    0.8825 O   0  0  0  0  0
    4.4323   -2.2583    2.5487 C   0  0  0  0  0
    5.2111   -1.7935    3.6129 C   0  0  0  0  0
    5.3817   -0.4122    3.8184 C   0  0  0  0  0
    4.7679    0.5182    2.9681 C   0  0  0  0  0
    5.8122   -2.7397    4.5022 C   0  0  0  0  0
    6.2521   -3.6038    5.2110 C   0  0  0  0  0
    6.6850   -4.7313    5.9857 C   0  0  0  0  0
    7.6453   -4.6263    7.0096 C   0  0  0  0  0
    8.0193   -5.7850    7.7067 C   0  0  0  0  0
    7.4378   -7.0202    7.4028 C   0  0  0  0  0
    6.4819   -7.1084    6.3968 C   0  0  0  0  0
    6.1060   -5.9732    5.6870 C   0  0  0  0  0
    5.7636   -8.6269    6.0300 Cl  0  0  0  0  0
    8.1573   -3.3773    7.2593 O   0  0  0  0  0
    9.0646   -3.2560    8.3489 C   0  0  0  0  0
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    9.1107   -0.8159    7.9866 O   0  0  0  0  0
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    2.9609    0.3802   -1.4882 C   0  0  0  0  0
    0.6238    0.2005    1.0824 H   0  0  0  0  0
    0.3776   -0.2693   -0.6072 H   0  0  0  0  0
    0.7609    1.4104   -0.1916 H   0  0  0  0  0
    4.2858   -3.3206    2.3722 H   0  0  0  0  0
    5.9912   -0.0575    4.6490 H   0  0  0  0  0
    4.8938    1.5859    3.1302 H   0  0  0  0  0
    8.7634   -5.7690    8.4969 H   0  0  0  0  0
    7.7359   -7.9074    7.9562 H   0  0  0  0  0
    5.3599   -6.0511    4.8996 H   0  0  0  0  0
    9.9835   -3.8106    8.1257 H   0  0  0  0  0
    8.5940   -3.6149    9.2719 H   0  0  0  0  0
   10.4819   -0.7379    9.7090 H   0  0  0  0  0
    4.0436    0.2341   -1.5759 H   0  0  0  0  0
    2.7560    1.4242   -1.7509 H   0  0  0  0  0
    2.4747   -0.2575   -2.2346 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
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 12 13  2  0  0  0
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 14 15  3  0  0  0
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 17 18  1  0  0  0
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 23 24  1  0  0  0
 24 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1914491

>  <PubChem CID>
56595051

>  <Formula>
C20H15ClO6S

>  <Molecular Weight>
418.844000

>  <IUPAC Name>
2-[4-chloro-2-[2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1(C(=O)C2=C(S1(=O)=O)C=C(C=C2)C#CC3=C(C=CC(=C3)Cl)OCC(=O)O)C

>  <Isomeric SMILES>
CC1(C(=O)C2=C(S1(=O)=O)C=C(C=C2)C#CC3=C(C=CC(=C3)Cl)OCC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C20H15ClO6S/c1-20(2)19(24)15-7-4-12(9-17(15)28(20,25)26)3-5-13-10-14(21)6-8-16(13)27-11-18(22)23/h4,6-10H,11H2,1-2H3,(H,22,23)

>  <InChI Key>
ABJKBOPGGPGJEM-UHFFFAOYSA-N

