
 CHEMBL1095117

 67 69  0  0  0  0  0  0  0  0999 V2000
    2.7584   -0.7744   -3.7652 C   0  0  0  0  0
    4.0620   -1.2853   -3.2233 C   0  0  0  0  0
    5.1457   -1.4983   -4.0822 C   0  0  0  0  0
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    4.7111   -5.6017    0.7568 O   0  0  0  0  0
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    5.7930   -6.3878   -1.9745 C   0  0  0  0  0
    5.3421   -7.7977   -1.6191 C   0  0  0  0  0
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    3.0864   -8.0899   -2.4862 O   0  0  0  0  0
    4.8145   -8.8312   -3.6829 O   0  0  0  0  0
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    2.7489    0.3200   -3.7451 H   0  0  0  0  0
    5.0304   -1.3182   -5.1495 H   0  0  0  0  0
    7.4878   -2.4673   -1.8218 H   0  0  0  0  0
    3.3766   -1.3304   -1.1888 H   0  0  0  0  0
    6.7478   -2.2155    0.3502 H   0  0  0  0  0
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    4.9273   -2.1280    2.8868 H   0  0  0  0  0
    7.3072   -0.2131    2.6339 H   0  0  0  0  0
    7.3714   -1.9763    2.4928 H   0  0  0  0  0
    6.9509   -1.2411    4.0333 H   0  0  0  0  0
    4.9753    0.9245    3.0706 H   0  0  0  0  0
    4.7428   -0.1995    4.4218 H   0  0  0  0  0
    3.5341   -0.1072    3.1358 H   0  0  0  0  0
    4.0664   -3.3612    0.8050 H   0  0  0  0  0
    8.3692   -7.1393   -2.2510 H   0  0  0  0  0
   10.3248   -6.4415   -0.9676 H   0  0  0  0  0
    7.8517   -3.9606    1.5214 H   0  0  0  0  0
   10.8713   -3.7761   -1.5630 H   0  0  0  0  0
   15.1034   -4.2303   -1.0937 H   0  0  0  0  0
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    6.0941   -6.3421   -3.0307 H   0  0  0  0  0
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    4.0276   -9.0487   -4.2258 H   0  0  0  0  0
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    8.0706   -1.2331   -4.6695 H   0  0  0  0  0
    7.1834   -2.5477   -5.4827 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
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 36 65  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1095117

>  <PubChem CID>
10368531

>  <Formula>
C29H31F2NO4

>  <Molecular Weight>
495.567000

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

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C(CC(C)C)NC(=O)C2=C(C=CC(=C2)OC3=CC(=CC(=C3)F)F)CCC(=O)O)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)[C@@H](CC(C)C)NC(=O)C2=C(C=CC(=C2)OC3=CC(=CC(=C3)F)F)CCC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C29H31F2NO4/c1-17(2)9-27(21-11-18(3)10-19(4)12-21)32-29(35)26-16-24(7-5-20(26)6-8-28(33)34)36-25-14-22(30)13-23(31)15-25/h5,7,10-17,27H,6,8-9H2,1-4H3,(H,32,35)(H,33,34)/t27-/m1/s1

>  <InChI Key>
BSISWJVFEHGQBT-HHHXNRCGSA-N

