
 CHEMBL599204

 73 75  0  0  0  0  0  0  0  0999 V2000
    1.9477   -3.5780    3.1162 C   0  0  0  0  0
    3.2636   -3.2891    2.4561 C   0  0  0  0  0
    3.4592   -3.5637    1.0988 C   0  0  0  0  0
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    5.5683   -2.5451    2.5965 C   0  0  0  0  0
    4.3320   -2.7841    3.2034 C   0  0  0  0  0
    7.0195   -2.5447    0.7709 O   0  0  0  0  0
    7.2786   -2.8833   -0.5881 C   0  0  0  0  0
    8.7179   -2.5610   -0.9113 C   0  0  0  0  0
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   13.2019   -1.5062   -3.2991 C   0  0  0  0  0
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   10.7161    0.4348   -2.0886 C   0  0  0  0  0
   11.6877    1.0313   -1.6560 O   0  0  0  0  0
    9.8305    0.9569   -3.0065 N   0  0  0  0  0
    9.9158    2.3226   -3.5200 C   0  0  0  0  0
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    8.6141    2.6612   -4.2374 C   0  0  0  0  0
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    6.9578    2.2209   -5.9787 C   0  0  0  0  0
    6.2321    3.3433   -5.5621 C   0  0  0  0  0
    6.6787    4.1299   -4.4952 C   0  0  0  0  0
    7.8461    3.7589   -3.8168 C   0  0  0  0  0
    5.8940    5.3319   -4.0567 C   0  0  0  0  0
    6.4691    1.4044   -7.1378 C   0  0  0  0  0
    1.1473   -3.6864    2.3760 H   0  0  0  0  0
    1.6652   -2.7594    3.7851 H   0  0  0  0  0
    2.0139   -4.5063    3.6923 H   0  0  0  0  0
    2.6466   -3.9677    0.4990 H   0  0  0  0  0
    4.7919   -3.5479   -0.5641 H   0  0  0  0  0
    6.3900   -2.1497    3.1892 H   0  0  0  0  0
    4.2108   -2.5738    4.2640 H   0  0  0  0  0
    6.6282   -2.3062   -1.2585 H   0  0  0  0  0
    7.1029   -3.9524   -0.7614 H   0  0  0  0  0
    8.3186   -0.5010   -1.3755 H   0  0  0  0  0
   11.7954   -4.0065   -0.9562 H   0  0  0  0  0
    9.4669   -4.5282   -0.4198 H   0  0  0  0  0
   13.4678   -2.5507   -1.4416 H   0  0  0  0  0
   13.2478   -0.8461   -1.2244 H   0  0  0  0  0
   12.6555   -0.6439   -3.6980 H   0  0  0  0  0
   12.9021   -2.3857   -3.8775 H   0  0  0  0  0
   16.3874   -1.7145   -3.0851 H   0  0  0  0  0
    9.0788    0.3762   -3.3484 H   0  0  0  0  0
   10.0266    2.9665   -2.6383 H   0  0  0  0  0
   11.1590    1.7421   -5.2036 H   0  0  0  0  0
   12.0597    2.3109   -3.8202 H   0  0  0  0  0
   10.5177    4.0345   -5.8176 H   0  0  0  0  0
   12.0484    4.9427   -3.3196 H   0  0  0  0  0
   10.3188    5.1568   -3.6200 H   0  0  0  0  0
   11.4845    6.0084   -4.6196 H   0  0  0  0  0
   13.5051    3.8346   -5.1815 H   0  0  0  0  0
   12.7578    4.8703   -6.4084 H   0  0  0  0  0
   12.7033    3.1107   -6.5866 H   0  0  0  0  0
    8.7476    1.0581   -5.6817 H   0  0  0  0  0
    5.3125    3.6113   -6.0798 H   0  0  0  0  0
    8.1744    4.3517   -2.9642 H   0  0  0  0  0
    6.5525    6.0862   -3.6140 H   0  0  0  0  0
    5.1401    5.0416   -3.3199 H   0  0  0  0  0
    5.3957    5.8023   -4.9107 H   0  0  0  0  0
    6.6614    1.9314   -8.0777 H   0  0  0  0  0
    5.3936    1.2167   -7.0458 H   0  0  0  0  0
    6.9669    0.4296   -7.1767 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
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  6 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
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 12 13  2  0  0  0
 12 21  1  0  0  0
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 17 18  1  0  0  0
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 24 29  1  0  0  0
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 27 61  1  0  0  0
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 28 64  1  0  0  0
 29 34  1  0  0  0
 29 30  2  0  0  0
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 30 65  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 34 67  1  0  0  0
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 36 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL599204

>  <PubChem CID>
23017221

>  <Formula>
C31H37NO4

>  <Molecular Weight>
487.640000

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

>  <XlogP>
6.7

>  <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

>  <Isomeric 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

>  <InChI Std. ID>
InChI=1S/C31H37NO4/c1-20(2)14-29(26-16-22(4)15-23(5)17-26)32-31(35)28-18-24(8-9-25(28)10-13-30(33)34)19-36-27-11-6-21(3)7-12-27/h6-9,11-12,15-18,20,29H,10,13-14,19H2,1-5H3,(H,32,35)(H,33,34)

>  <InChI Key>
FTAFMJDXEACGGN-UHFFFAOYSA-N

