
 CHEMBL3287675

 57 58  0  0  0  0  0  0  0  0999 V2000
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    0.2437    0.1043    1.0118 H   0  0  0  0  0
    0.2852   -1.5457    0.4517 H   0  0  0  0  0
    0.1915   -0.2245   -0.7354 H   0  0  0  0  0
    4.6709    1.7931    0.5895 H   0  0  0  0  0
    6.0125   -0.1760    0.1438 H   0  0  0  0  0
    1.4368   -2.5801   -0.8670 H   0  0  0  0  0
    4.1178   -4.1086   -1.4343 H   0  0  0  0  0
    4.1022   -4.3004    0.3420 H   0  0  0  0  0
    5.1943   -6.1483   -0.7523 H   0  0  0  0  0
    7.3136   -4.2442   -1.8625 H   0  0  0  0  0
    6.0192   -5.0149   -2.7954 H   0  0  0  0  0
    7.2624   -5.9995   -2.0148 H   0  0  0  0  0
    7.2804   -4.5226    0.7824 H   0  0  0  0  0
    7.2606   -6.2700    0.5300 H   0  0  0  0  0
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    3.3656    3.2810   -0.0337 H   0  0  0  0  0
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   -5.1500   -1.7491   -1.3848 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287675

>  <PubChem CID>
90643860

>  <Formula>
C23H28O6

>  <Molecular Weight>
400.471000

>  <IUPAC Name>
3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1O)C(=O)CC(C)C)OCCCCOC2=CC=CC(=C2)C(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC(=C1O)C(=O)CC(C)C)OCCCCOC2=CC=CC(=C2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H28O6/c1-15(2)13-20(24)19-9-10-21(16(3)22(19)25)29-12-5-4-11-28-18-8-6-7-17(14-18)23(26)27/h6-10,14-15,25H,4-5,11-13H2,1-3H3,(H,26,27)

>  <InChI Key>
BTAUFYWICSLREV-UHFFFAOYSA-N

