
 CHEMBL3287680

 61 63  0  0  0  0  0  0  0  0999 V2000
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    2.0095    1.9462    0.3390 O   0  0  0  0  0
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    3.1364    6.2709   -0.0006 C   0  0  0  0  0
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    6.3226    8.1048    3.4465 C   0  0  0  0  0
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    2.9006    4.7311    3.5971 O   0  0  0  0  0
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    0.1792    0.4068    0.5476 H   0  0  0  0  0
    0.2525   -1.3371    0.5078 H   0  0  0  0  0
    0.2466   -0.4202   -1.0246 H   0  0  0  0  0
    4.7387    1.7979    0.3503 H   0  0  0  0  0
    6.0184   -0.2507    0.0589 H   0  0  0  0  0
    1.3667   -2.5816   -0.8142 H   0  0  0  0  0
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    5.3838   -4.0131    1.3115 H   0  0  0  0  0
    4.9226   -5.1119   -1.5172 H   0  0  0  0  0
    7.2050   -5.4177    0.5090 H   0  0  0  0  0
    7.3243   -4.8176   -1.1570 H   0  0  0  0  0
    6.7585   -6.9600   -2.0844 H   0  0  0  0  0
    7.8344   -7.3955   -0.7479 H   0  0  0  0  0
    5.2517   -8.3772   -1.0122 H   0  0  0  0  0
    6.0353   -8.1888    0.5582 H   0  0  0  0  0
    3.7076   -6.7557   -0.3359 H   0  0  0  0  0
    4.6175   -6.5230    1.1592 H   0  0  0  0  0
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    3.4094    3.4592    0.6464 H   0  0  0  0  0
    1.2495    4.3972    1.1791 H   0  0  0  0  0
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    1.0139    6.3024   -0.3152 H   0  0  0  0  0
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    4.8969    8.1772    0.3807 H   0  0  0  0  0
    6.7699    9.1377    1.6131 H   0  0  0  0  0
    7.1513    8.5503    3.9924 H   0  0  0  0  0
    5.6412    6.9635    5.1279 H   0  0  0  0  0
    2.8484    5.2001    5.7395 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 17  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  9  1  0  0  0
  7  8  1  0  0  0
  8 37  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
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 26 59  1  0  0  0
 27 28  2  0  0  0
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 29 31  1  0  0  0
 29 30  2  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287680

>  <PubChem CID>
90643893

>  <Formula>
C25H30O6

>  <Molecular Weight>
426.509000

>  <IUPAC Name>
2-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]benzoic acid

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1O)C(=O)CC2CCCC2)OCCCCOC3=CC=CC=C3C(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC(=C1O)C(=O)CC2CCCC2)OCCCCOC3=CC=CC=C3C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H30O6/c1-17-22(13-12-19(24(17)27)21(26)16-18-8-2-3-9-18)30-14-6-7-15-31-23-11-5-4-10-20(23)25(28)29/h4-5,10-13,18,27H,2-3,6-9,14-16H2,1H3,(H,28,29)

>  <InChI Key>
BEUNEJBKONPURI-UHFFFAOYSA-N

