
 CHEMBL2153559

 52 54  0  0  0  0  0  0  0  0999 V2000
    6.9410   -0.8844   -4.0455 C   0  0  0  0  0
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    5.7404    0.9623   -3.0764 C   0  0  0  0  0
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    5.4113    1.5051   -0.7252 C   0  0  0  0  0
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    4.5860    3.0090   -2.4340 C   0  0  0  0  0
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    5.6735    1.2171    0.5929 O   0  0  0  0  0
    4.6701    1.6090    1.5251 C   0  0  0  0  0
    6.5334   -0.5653   -1.4187 O   0  0  0  0  0
    5.9704   -1.3124   -0.3342 C   0  0  0  0  0
    6.1801   -2.8164   -0.5768 C   0  0  0  0  0
    5.7269   -3.6984    0.5103 N   0  0  0  0  0
    4.2800   -3.6004    0.7506 C   0  0  0  0  0
    3.8042   -4.5140    1.8953 C   0  0  0  0  0
    2.2930   -4.3637    2.0573 C   0  0  0  0  0
    1.7970   -5.2394    3.0676 O   0  0  0  0  0
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    0.3925   -7.2617    6.2044 C   0  0  0  0  0
    6.3630   -1.7023   -3.6061 H   0  0  0  0  0
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    7.2414   -1.2059   -5.0482 H   0  0  0  0  0
    4.4179    3.4024   -0.3481 H   0  0  0  0  0
    4.0875    3.9320   -2.7182 H   0  0  0  0  0
    4.9507    2.4141   -4.4623 H   0  0  0  0  0
    4.8415    1.0507    2.4508 H   0  0  0  0  0
    3.6642    1.3604    1.1683 H   0  0  0  0  0
    4.7537    2.6743    1.7593 H   0  0  0  0  0
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    3.7428   -3.8608   -0.1687 H   0  0  0  0  0
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    1.7783   -4.6174    1.1245 H   0  0  0  0  0
    2.0148   -3.3357    2.3252 H   0  0  0  0  0
    5.5960   -4.2047    5.4096 H   0  0  0  0  0
    4.6338   -5.1613    7.4875 H   0  0  0  0  0
    2.3765   -6.1239    7.4864 H   0  0  0  0  0
   -0.5750   -7.6682    5.8944 H   0  0  0  0  0
    0.2729   -6.8626    7.2164 H   0  0  0  0  0
    1.1214   -8.0792    6.1851 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
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  5  9  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2153559

>  <PubChem CID>
10621592

>  <Formula>
C20H25NO6

>  <Molecular Weight>
375.421000

>  <IUPAC Name>
2-(2,6-dimethoxyphenoxy)-N-[[(2S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)OCCNCC2COC3=C(O2)C=CC=C3OC

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)OCCNC[C@H]2COC3=C(O2)C=CC=C3OC

>  <InChI Std. ID>
InChI=1S/C20H25NO6/c1-22-15-6-4-7-16(23-2)19(15)25-11-10-21-12-14-13-26-20-17(24-3)8-5-9-18(20)27-14/h4-9,14,21H,10-13H2,1-3H3/t14-/m0/s1

>  <InChI Key>
BPBCIZXGJQIHRC-AWEZNQCLSA-N

