
 CHEMBL603497

 68 70  0  0  0  0  0  0  0  0999 V2000
    4.4424   -0.7151    1.6503 C   0  0  0  0  0
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    5.9385    3.5475    1.8548 O   0  0  0  0  0
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    5.4893   -0.7345    1.3326 H   0  0  0  0  0
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    3.7870    1.9467    1.3149 H   0  0  0  0  0
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    6.0351    1.3452    0.5059 H   0  0  0  0  0
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    6.5280   -0.3718   -5.0740 H   0  0  0  0  0
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    3.5756    1.0921   -2.3608 H   0  0  0  0  0
    8.7283    1.1914   -5.1102 H   0  0  0  0  0
    8.7715   -0.6012   -5.3172 H   0  0  0  0  0
   10.1699    0.2652   -4.6718 H   0  0  0  0  0
    5.5294    3.5277   -1.2973 H   0  0  0  0  0
    8.0367    8.0819    1.1077 H   0  0  0  0  0
    6.4716    9.1826   -0.4025 H   0  0  0  0  0
    4.3227    5.4903   -0.9233 H   0  0  0  0  0
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    1.1221    7.2390   -6.2753 H   0  0  0  0  0
    0.3448    9.5813   -6.0043 H   0  0  0  0  0
    1.3774   11.0309   -4.2779 H   0  0  0  0  0
    3.1321   10.1704   -2.8231 H   0  0  0  0  0
    9.0819    5.9988    1.7730 H   0  0  0  0  0
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    6.7578    5.2636    3.6514 H   0  0  0  0  0
    7.4996    6.8745    3.5549 H   0  0  0  0  0
    9.2970    5.5001    6.1215 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
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  2  3  1  0  0  0
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  3 40  1  0  0  0
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 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL603497

>  <PubChem CID>
23017359

>  <Formula>
C29H33NO5

>  <Molecular Weight>
475.585000

>  <IUPAC Name>
3-[2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CC(C1=CC(=CC=C1)OC)NC(=O)C2=C(C=CC(=C2)COC3=CC=CC=C3)CCC(=O)O

>  <Isomeric SMILES>
CC(C)CC(C1=CC(=CC=C1)OC)NC(=O)C2=C(C=CC(=C2)COC3=CC=CC=C3)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C29H33NO5/c1-20(2)16-27(23-8-7-11-25(18-23)34-3)30-29(33)26-17-21(12-13-22(26)14-15-28(31)32)19-35-24-9-5-4-6-10-24/h4-13,17-18,20,27H,14-16,19H2,1-3H3,(H,30,33)(H,31,32)

>  <InChI Key>
HQKJWIPMGGAVGS-UHFFFAOYSA-N

