
 CHEMBL3943291

 57 59  0  0  0  0  0  0  0  0999 V2000
   14.1556    4.9983   -5.0030 C   0  0  0  0  0
   14.3299    4.8778   -3.4933 C   0  0  0  0  0
   15.6519    5.4891   -3.0445 C   0  0  0  0  0
   13.2721    5.6142   -2.8531 O   0  0  0  0  0
   12.2376    4.8412   -2.4058 C   0  0  0  0  0
   10.9451    5.2449   -2.7319 C   0  0  0  0  0
    9.8496    4.4851   -2.3110 C   0  0  0  0  0
   10.0508    3.3271   -1.5468 C   0  0  0  0  0
   11.3435    2.9540   -1.1875 C   0  0  0  0  0
   12.4306    3.7238   -1.5994 C   0  0  0  0  0
    8.6048    2.3921   -1.0894 S   0  0  0  0  0
    7.9261    3.1724   -0.0756 O   0  0  0  0  0
    7.9431    2.0399   -2.3286 O   0  0  0  0  0
    9.1258    0.9443   -0.3637 N   0  0  0  0  0
    9.5964    0.9887    1.0345 C   0  0  0  0  0
    9.5278   -0.3931    1.6809 C   0  0  0  0  0
   10.0331   -1.5617    0.8165 C   0  0  0  0  0
    9.5333   -1.4488   -0.6298 C   0  0  0  0  0
    9.7704   -0.0681   -1.2246 C   0  0  0  0  0
   11.5239   -1.8795    0.8984 C   0  0  0  0  0
   12.5412   -0.9137    0.9062 C   0  0  0  0  0
   13.8915   -1.2877    0.9946 C   0  0  0  0  0
   14.2379   -2.6353    1.1411 C   0  0  0  0  0
   13.2439   -3.6083    1.0937 C   0  0  0  0  0
   11.9045   -3.2335    0.9604 C   0  0  0  0  0
   15.8640   -3.1442    1.4232 Cl  0  0  0  0  0
   14.8156   -0.2694    1.0053 O   0  0  0  0  0
   15.6297   -0.2794   -0.1674 C   0  0  0  0  0
   15.1096    0.7137   -1.1905 C   0  0  0  0  0
   14.4483    0.4168   -2.1711 O   0  0  0  0  0
   15.4194    2.0016   -0.8952 O   0  0  0  0  0
   13.2002    4.5607   -5.3123 H   0  0  0  0  0
   14.9601    4.4826   -5.5362 H   0  0  0  0  0
   14.1393    6.0477   -5.3156 H   0  0  0  0  0
   14.3401    3.8135   -3.2324 H   0  0  0  0  0
   15.7003    6.5540   -3.2963 H   0  0  0  0  0
   16.5023    4.9793   -3.5077 H   0  0  0  0  0
   15.7541    5.4165   -1.9561 H   0  0  0  0  0
   10.7911    6.1404   -3.3280 H   0  0  0  0  0
    8.8429    4.7952   -2.5855 H   0  0  0  0  0
   11.5548    2.0747   -0.6003 H   0  0  0  0  0
   13.4279    3.4361   -1.2863 H   0  0  0  0  0
    8.9607    1.6577    1.6248 H   0  0  0  0  0
   10.6077    1.3863    1.1011 H   0  0  0  0  0
   10.0394   -0.3741    2.6509 H   0  0  0  0  0
    8.4687   -0.5885    1.9020 H   0  0  0  0  0
    9.5341   -2.4460    1.2420 H   0  0  0  0  0
    9.9933   -2.2127   -1.2678 H   0  0  0  0  0
    8.4522   -1.6456   -0.6364 H   0  0  0  0  0
   10.8407    0.1243   -1.3265 H   0  0  0  0  0
    9.3363   -0.0532   -2.2293 H   0  0  0  0  0
   12.3126    0.1425    0.8393 H   0  0  0  0  0
   13.4984   -4.6620    1.1754 H   0  0  0  0  0
   11.1486   -4.0177    0.9295 H   0  0  0  0  0
   15.7260   -1.2554   -0.6554 H   0  0  0  0  0
   16.6440    0.0199    0.1227 H   0  0  0  0  0
   15.8995    2.1004   -0.0490 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 19  1  0  0  0
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 16 17  1  0  0  0
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 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3943291

>  <PubChem CID>
134146220

>  <Formula>
C22H26ClNO6S

>  <Molecular Weight>
467.961000

>  <IUPAC Name>
2-[2-chloro-5-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]phenoxy]acetic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C3=CC(=C(C=C3)Cl)OCC(=O)O

>  <Isomeric SMILES>
CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C3=CC(=C(C=C3)Cl)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H26ClNO6S/c1-15(2)30-18-4-6-19(7-5-18)31(27,28)24-11-9-16(10-12-24)17-3-8-20(23)21(13-17)29-14-22(25)26/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,26)

>  <InChI Key>
BBDLETDDOUTUHC-UHFFFAOYSA-N

