
 CHEMBL1095769

 76 78  0  0  0  0  0  0  0  0999 V2000
    1.8450    0.1727   -2.5989 C   0  0  0  0  0
    3.1472    0.1414   -1.8554 C   0  0  0  0  0
    3.7770    1.3363   -1.4876 C   0  0  0  0  0
    5.0109    1.3267   -0.8177 C   0  0  0  0  0
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    5.0037   -1.0952   -0.8997 C   0  0  0  0  0
    3.7724   -1.0727   -1.5602 C   0  0  0  0  0
    6.8532    0.1712    0.0779 O   0  0  0  0  0
    7.7183   -0.9597   -0.0292 C   0  0  0  0  0
    9.1555   -0.4933    0.0332 C   0  0  0  0  0
    9.5484    0.6989   -0.5929 C   0  0  0  0  0
   10.8883    1.1303   -0.5904 C   0  0  0  0  0
   11.8714    0.3518    0.0594 C   0  0  0  0  0
   11.4618   -0.8432    0.6878 C   0  0  0  0  0
   10.1303   -1.2672    0.6632 C   0  0  0  0  0
   13.3337    0.7420    0.1719 C   0  0  0  0  0
   14.2989   -0.2971   -0.4030 C   0  0  0  0  0
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   16.5263   -0.2703   -1.2182 O   0  0  0  0  0
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   10.5189    2.7124   -2.4158 N   0  0  0  0  0
   10.6204    4.0035   -3.0861 C   0  0  0  0  0
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   11.3927    5.0996   -5.3198 C   0  0  0  0  0
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   11.8059    4.7580   -6.7542 C   0  0  0  0  0
    9.3079    4.7623   -2.9512 C   0  0  0  0  0
    9.2099    5.7823   -1.9892 C   0  0  0  0  0
    8.0403    6.5391   -1.8451 C   0  0  0  0  0
    6.9366    6.2461   -2.6518 C   0  0  0  0  0
    7.0015    5.2283   -3.6113 C   0  0  0  0  0
    8.1817    4.4807   -3.7419 C   0  0  0  0  0
    5.7970    4.9189   -4.4515 C   0  0  0  0  0
    7.9603    7.6117   -0.7993 C   0  0  0  0  0
    5.6659    2.6313   -0.4515 C   0  0  0  0  0
    1.1844    0.9425   -2.1867 H   0  0  0  0  0
    1.3198   -0.7849   -2.5186 H   0  0  0  0  0
    2.0242    0.3842   -3.6576 H   0  0  0  0  0
    3.3010    2.2867   -1.7226 H   0  0  0  0  0
    5.4389   -2.0616   -0.6680 H   0  0  0  0  0
    3.3038   -2.0137   -1.8398 H   0  0  0  0  0
    7.5986   -1.4908   -0.9812 H   0  0  0  0  0
    7.5000   -1.6364    0.8049 H   0  0  0  0  0
    8.7805    1.3213   -1.0500 H   0  0  0  0  0
   12.1850   -1.4554    1.2247 H   0  0  0  0  0
    9.8627   -2.1983    1.1589 H   0  0  0  0  0
   13.5508    0.9143    1.2346 H   0  0  0  0  0
   13.5466    1.6882   -0.3282 H   0  0  0  0  0
   14.0935   -0.4346   -1.4710 H   0  0  0  0  0
   14.2042   -1.2705    0.0891 H   0  0  0  0  0
   17.4087    0.0783   -0.9697 H   0  0  0  0  0
    9.8594    2.0448   -2.7873 H   0  0  0  0  0
   11.3981    4.5783   -2.5725 H   0  0  0  0  0
   10.3646    3.2029   -5.0971 H   0  0  0  0  0
   12.0121    3.1880   -4.5200 H   0  0  0  0  0
   10.4800    5.7048   -5.3755 H   0  0  0  0  0
   13.3984    5.3592   -4.5049 H   0  0  0  0  0
   12.1594    6.3331   -3.6910 H   0  0  0  0  0
   12.7389    6.8083   -5.2827 H   0  0  0  0  0
   12.7116    4.1421   -6.7710 H   0  0  0  0  0
   12.0054    5.6683   -7.3297 H   0  0  0  0  0
   11.0106    4.2077   -7.2675 H   0  0  0  0  0
   10.0632    5.9924   -1.3443 H   0  0  0  0  0
    6.0174    6.8170   -2.5340 H   0  0  0  0  0
    8.2181    3.6799   -4.4762 H   0  0  0  0  0
    6.0762    4.3800   -5.3628 H   0  0  0  0  0
    5.2973    5.8430   -4.7623 H   0  0  0  0  0
    5.0907    4.3058   -3.8833 H   0  0  0  0  0
    7.2097    8.3642   -1.0633 H   0  0  0  0  0
    8.9195    8.1317   -0.7041 H   0  0  0  0  0
    7.6945    7.1736    0.1674 H   0  0  0  0  0
    4.9502    3.4596   -0.4890 H   0  0  0  0  0
    6.4821    2.8498   -1.1467 H   0  0  0  0  0
    6.0591    2.5960    0.5699 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
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  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
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  7 43  1  0  0  0
  8  9  1  0  0  0
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 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
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 37 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1095769

>  <PubChem CID>
10345923

>  <Formula>
C32H39NO4

>  <Molecular Weight>
501.667000

>  <IUPAC Name>
3-[4-[(2,4-dimethylphenoxy)methyl]-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(C=C1)OCC2=CC(=C(C=C2)CCC(=O)O)C(=O)NC(CC(C)C)C3=CC(=CC(=C3)C)C)C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)OCC2=CC(=C(C=C2)CCC(=O)O)C(=O)N[C@H](CC(C)C)C3=CC(=CC(=C3)C)C)C

>  <InChI Std. ID>
InChI=1S/C32H39NO4/c1-20(2)13-29(27-16-22(4)14-23(5)17-27)33-32(36)28-18-25(8-9-26(28)10-12-31(34)35)19-37-30-11-7-21(3)15-24(30)6/h7-9,11,14-18,20,29H,10,12-13,19H2,1-6H3,(H,33,36)(H,34,35)/t29-/m1/s1

>  <InChI Key>
CYIIEWIFYTVIKR-GDLZYMKVSA-N

