
 CHEMBL382972

 63 65  0  0  0  0  0  0  0  0999 V2000
    4.4722    1.9602   -4.2862 C   0  0  0  0  0
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    5.0900    2.8525   -4.4317 H   0  0  0  0  0
    3.6857    1.9820   -5.0461 H   0  0  0  0  0
    5.1147    1.0880   -4.4434 H   0  0  0  0  0
    4.7822    3.8053   -2.3363 H   0  0  0  0  0
    3.8938    3.7856   -0.0429 H   0  0  0  0  0
    2.5178    1.8794    0.7440 H   0  0  0  0  0
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    2.8580   -2.1512   -5.0924 H   0  0  0  0  0
    2.0507   -3.9888   -6.4519 H   0  0  0  0  0
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   -1.6716   -3.9626   -4.3394 H   0  0  0  0  0
    0.0217   -1.2139   -1.3600 H   0  0  0  0  0
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  1  2  1  0  0  0
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  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
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  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
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 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL382972

>  <PubChem CID>
11539392

>  <Formula>
C26H31NO5

>  <Molecular Weight>
437.536000

>  <IUPAC Name>
N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(2-methylphenyl)methoxy]phenoxy]ethanamine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC=C1COC2=CC=CC=C2OCCNCCOC3=C(C=CC=C3OC)OC

>  <Isomeric SMILES>
CC1=CC=CC=C1COC2=CC=CC=C2OCCNCCOC3=C(C=CC=C3OC)OC

>  <InChI Std. ID>
InChI=1S/C26H31NO5/c1-20-9-4-5-10-21(20)19-32-23-12-7-6-11-22(23)30-17-15-27-16-18-31-26-24(28-2)13-8-14-25(26)29-3/h4-14,27H,15-19H2,1-3H3

>  <InChI Key>
BGFYEOBLDYCILL-UHFFFAOYSA-N

