
 CHEMBL3287678

 63 65  0  0  0  0  0  0  0  0999 V2000
    0.2766    0.0964    0.0303 C   0  0  0  0  0
    1.7528   -0.1773    0.2102 C   0  0  0  0  0
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    1.2911   -2.6838    0.0017 C   0  0  0  0  0
    4.1458   -3.0042    0.1142 O   0  0  0  0  0
    4.3125   -3.3874   -1.2563 C   0  0  0  0  0
    4.9757   -4.7619   -1.3081 C   0  0  0  0  0
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    6.1396   -7.2079   -0.2189 O   0  0  0  0  0
    6.9614   -8.2003   -0.6799 C   0  0  0  0  0
    6.4828   -9.4396   -1.1268 C   0  0  0  0  0
    7.3609  -10.4061   -1.6223 C   0  0  0  0  0
    8.7278  -10.1517   -1.6652 C   0  0  0  0  0
    9.2207   -8.9346   -1.1950 C   0  0  0  0  0
    8.3455   -7.9560   -0.6917 C   0  0  0  0  0
    8.9030   -6.6775   -0.1698 C   0  0  0  0  0
    8.4249   -5.9281    0.6568 O   0  0  0  0  0
   10.0890   -6.3843   -0.7429 O   0  0  0  0  0
    2.2076    2.3148    0.6529 C   0  0  0  0  0
    1.0188    2.5764    0.8229 O   0  0  0  0  0
    3.2469    3.4310    0.6810 C   0  0  0  0  0
    2.7097    4.7529    0.1274 C   0  0  0  0  0
    3.6815    5.9121    0.3679 C   0  0  0  0  0
    3.3460    6.8924   -0.7424 C   0  0  0  0  0
    3.1534    5.9881   -1.9479 C   0  0  0  0  0
    2.5020    4.7206   -1.3979 C   0  0  0  0  0
   -0.1835    0.3406    0.9926 H   0  0  0  0  0
   -0.2669   -0.7551   -0.3877 H   0  0  0  0  0
    0.1206    0.9087   -0.6871 H   0  0  0  0  0
    4.7639    1.3475    0.8828 H   0  0  0  0  0
    5.5676   -0.9229    0.5785 H   0  0  0  0  0
    0.4630   -2.5943    0.7126 H   0  0  0  0  0
    1.7752   -3.6384    0.2306 H   0  0  0  0  0
    0.8999   -2.7366   -1.0188 H   0  0  0  0  0
    4.9478   -2.6626   -1.7815 H   0  0  0  0  0
    3.3419   -3.4341   -1.7645 H   0  0  0  0  0
    5.9898   -4.6792   -0.8994 H   0  0  0  0  0
    5.0673   -5.0753   -2.3546 H   0  0  0  0  0
    3.1501   -5.8276   -0.8238 H   0  0  0  0  0
    4.2242   -5.5494    0.5558 H   0  0  0  0  0
    4.7316   -7.4909   -1.7416 H   0  0  0  0  0
    4.2082   -7.9259   -0.0852 H   0  0  0  0  0
    5.4251   -9.6825   -1.0912 H   0  0  0  0  0
    6.9744  -11.3605   -1.9724 H   0  0  0  0  0
    9.4114  -10.9026   -2.0533 H   0  0  0  0  0
   10.2935   -8.7565   -1.2171 H   0  0  0  0  0
   10.3279   -5.5303   -0.3225 H   0  0  0  0  0
    4.1299    3.1596    0.0960 H   0  0  0  0  0
    3.5490    3.5589    1.7276 H   0  0  0  0  0
    1.7517    5.0014    0.6035 H   0  0  0  0  0
    4.7231    5.5811    0.2751 H   0  0  0  0  0
    3.5547    6.3554    1.3605 H   0  0  0  0  0
    2.4158    7.4255   -0.5136 H   0  0  0  0  0
    4.1372    7.6309   -0.8991 H   0  0  0  0  0
    2.5496    6.4588   -2.7293 H   0  0  0  0  0
    4.1283    5.7389   -2.3845 H   0  0  0  0  0
    1.4300    4.7099   -1.6257 H   0  0  0  0  0
    2.9398    3.8337   -1.8696 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
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 13 14  1  0  0  0
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 16 48  1  0  0  0
 17 18  2  0  0  0
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 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 52  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 31  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287678

>  <PubChem CID>
90643891

>  <Formula>
C26H32O5

>  <Molecular Weight>
424.537000

>  <IUPAC Name>
2-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1C)OCCCCOC2=CC=CC=C2C(=O)O)C(=O)CC3CCCC3

>  <Isomeric SMILES>
CC1=C(C=CC(=C1C)OCCCCOC2=CC=CC=C2C(=O)O)C(=O)CC3CCCC3

>  <InChI Std. ID>
InChI=1S/C26H32O5/c1-18-19(2)24(14-13-21(18)23(27)17-20-9-3-4-10-20)30-15-7-8-16-31-25-12-6-5-11-22(25)26(28)29/h5-6,11-14,20H,3-4,7-10,15-17H2,1-2H3,(H,28,29)

>  <InChI Key>
FEUQJCOEWPDNTP-UHFFFAOYSA-N

