
 CHEMBL3287725

 63 64  0  0  0  0  0  0  0  0999 V2000
    5.2139   -4.0199   -2.1458 C   0  0  0  0  0
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    7.5631   -2.8418   -3.1020 O   0  0  0  0  0
    7.4622   -0.7642   -3.8709 O   0  0  0  0  0
    5.6079   -4.3902   -3.0978 H   0  0  0  0  0
    4.4422   -4.7351   -1.8455 H   0  0  0  0  0
    5.9951   -4.0441   -1.3796 H   0  0  0  0  0
    5.5610    0.5175   -3.4025 H   0  0  0  0  0
    3.2640    1.0026   -2.6948 H   0  0  0  0  0
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    0.8151   -2.4401   -0.8739 H   0  0  0  0  0
    0.9754   -4.7248    0.0807 H   0  0  0  0  0
    1.0786   -5.4166   -1.5198 H   0  0  0  0  0
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    8.3724   -1.0666   -4.0736 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 29  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 37  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
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 22 23  1  0  0  0
 22 48  1  0  0  0
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 29 31  1  0  0  0
 29 30  2  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287725

>  <PubChem CID>
86765132

>  <Formula>
C25H32O6

>  <Molecular Weight>
428.525000

>  <IUPAC Name>
3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylbenzoic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC=C1OCCCCOC2=C(C(=C(C=C2)C(=O)CC(C)(C)C)O)C)C(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC=C1OCCCCOC2=C(C(=C(C=C2)C(=O)CC(C)(C)C)O)C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H32O6/c1-16-18(24(28)29)9-8-10-21(16)30-13-6-7-14-31-22-12-11-19(23(27)17(22)2)20(26)15-25(3,4)5/h8-12,27H,6-7,13-15H2,1-5H3,(H,28,29)

>  <InChI Key>
AXCUOQYTJKESER-UHFFFAOYSA-N

