
 CHEMBL1917584

 46 47  0  0  0  0  0  0  0  0999 V2000
    4.9297   -1.4632   -1.2517 C   0  0  0  0  0
    3.9261   -0.3554   -1.5335 C   0  0  0  0  0
    4.5224    1.0456   -1.4560 C   0  0  0  0  0
    4.9459    1.5487    0.2036 S   0  0  0  0  0
    3.7379    1.5599    1.0062 O   0  0  0  0  0
    6.1216    0.8166    0.6344 O   0  0  0  0  0
    5.4509    3.2392   -0.0232 C   0  0  0  0  0
    4.5317    4.2722    0.1722 C   0  0  0  0  0
    4.9375    5.5972   -0.0120 C   0  0  0  0  0
    6.2686    5.8892   -0.3728 C   0  0  0  0  0
    7.1789    4.8342   -0.5475 C   0  0  0  0  0
    6.7752    3.5117   -0.3706 C   0  0  0  0  0
    6.7394    7.3063   -0.5641 C   0  0  0  0  0
    3.9811    6.6482    0.1884 C   0  0  0  0  0
    3.2374    7.5739    0.3569 C   0  0  0  0  0
    2.4428    8.7511    0.5762 C   0  0  0  0  0
    1.0566    8.6883    0.8136 C   0  0  0  0  0
    0.3624    9.8773    1.0736 C   0  0  0  0  0
    1.0276   11.1081    1.0614 C   0  0  0  0  0
    2.3922   11.1583    0.7990 C   0  0  0  0  0
    3.1039    9.9871    0.5646 C   0  0  0  0  0
    3.2028   12.6747    0.7685 Cl  0  0  0  0  0
    0.4804    7.4456    0.7550 O   0  0  0  0  0
   -0.9135    7.3211    0.9960 C   0  0  0  0  0
   -1.8431    7.8433   -0.0944 C   0  0  0  0  0
   -1.5415    8.3117   -1.1791 O   0  0  0  0  0
   -3.1431    7.7641    0.2675 O   0  0  0  0  0
    4.4836   -2.4382   -1.4730 H   0  0  0  0  0
    5.2311   -1.4741   -0.2009 H   0  0  0  0  0
    5.8257   -1.3527   -1.8705 H   0  0  0  0  0
    3.0780   -0.4505   -0.8462 H   0  0  0  0  0
    3.5333   -0.5030   -2.5467 H   0  0  0  0  0
    3.7839    1.7682   -1.8204 H   0  0  0  0  0
    5.4234    1.1251   -2.0722 H   0  0  0  0  0
    3.5078    4.0530    0.4699 H   0  0  0  0  0
    8.2136    5.0390   -0.8166 H   0  0  0  0  0
    7.4981    2.7082   -0.4967 H   0  0  0  0  0
    7.7985    7.3429   -0.8409 H   0  0  0  0  0
    6.6229    7.8758    0.3638 H   0  0  0  0  0
    6.1733    7.7908   -1.3661 H   0  0  0  0  0
   -0.7024    9.8945    1.2784 H   0  0  0  0  0
    0.4702   12.0223    1.2497 H   0  0  0  0  0
    4.1729   10.0315    0.3711 H   0  0  0  0  0
   -1.1767    7.7704    1.9608 H   0  0  0  0  0
   -1.1138    6.2465    1.0767 H   0  0  0  0  0
   -3.6255    8.1319   -0.5040 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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 12 37  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  3  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 43  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
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 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1917584

>  <PubChem CID>
46853755

>  <Formula>
C20H19ClO5S

>  <Molecular Weight>
406.877000

>  <IUPAC Name>
2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCS(=O)(=O)C1=CC(=C(C=C1)C)C#CC2=C(C=CC(=C2)Cl)OCC(=O)O

>  <Isomeric SMILES>
CCCS(=O)(=O)C1=CC(=C(C=C1)C)C#CC2=C(C=CC(=C2)Cl)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H19ClO5S/c1-3-10-27(24,25)18-8-4-14(2)15(12-18)5-6-16-11-17(21)7-9-19(16)26-13-20(22)23/h4,7-9,11-12H,3,10,13H2,1-2H3,(H,22,23)

>  <InChI Key>
QFQUBMNSUVCILE-UHFFFAOYSA-N

