
 CHEMBL2022255

 57 60  0  0  0  0  0  0  0  0999 V2000
    3.3314   -0.4705    1.7531 C   0  0  0  0  0
    4.3251   -0.5255    0.6171 C   0  0  0  0  0
    4.3167   -1.5620   -0.3625 C   0  0  0  0  0
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    5.2575    0.5233    0.5329 C   0  0  0  0  0
    5.3416   -2.5064   -2.5270 C   0  0  0  0  0
    3.3498   -2.6903   -0.2567 C   0  0  0  0  0
    3.7566   -4.0259   -0.0399 C   0  0  0  0  0
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    1.4397   -4.7348    0.1465 C   0  0  0  0  0
    1.0112   -3.4190   -0.0367 C   0  0  0  0  0
    1.9660   -2.4246   -0.3030 C   0  0  0  0  0
   -0.4335   -3.0365    0.1783 C   0  0  0  0  0
   -1.1267   -2.8947   -1.0596 O   0  0  0  0  0
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   -3.0250   -1.8815    0.1380 C   0  0  0  0  0
   -6.6958   -2.2614   -0.8529 C   0  0  0  0  0
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   -5.5955   -3.3977   -2.6952 O   0  0  0  0  0
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   -8.1195   -1.9257    1.8736 O   0  0  0  0  0
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    5.1051   -4.2685    0.0708 O   0  0  0  0  0
    5.5423   -5.5262   -0.4330 C   0  0  0  0  0
    2.3734   -0.0781    1.3966 H   0  0  0  0  0
    3.6798    0.1876    2.5539 H   0  0  0  0  0
    3.1816   -1.4578    2.2037 H   0  0  0  0  0
    6.9589   -0.4101   -2.2360 H   0  0  0  0  0
    6.9389    1.3539   -0.5198 H   0  0  0  0  0
    5.2575    1.3193    1.2738 H   0  0  0  0  0
    4.3801   -2.9883   -2.7193 H   0  0  0  0  0
    6.0890   -3.2666   -2.2834 H   0  0  0  0  0
    5.6378   -2.0268   -3.4680 H   0  0  0  0  0
    3.0999   -6.0615    0.3398 H   0  0  0  0  0
    0.7200   -5.5265    0.3429 H   0  0  0  0  0
    1.6277   -1.4036   -0.4795 H   0  0  0  0  0
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   -7.1446   -1.2742   -0.6921 H   0  0  0  0  0
   -7.6707   -3.2680   -2.5573 H   0  0  0  0  0
   -6.8282   -1.7681   -2.9752 H   0  0  0  0  0
   -6.7694   -4.2685    0.0298 H   0  0  0  0  0
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    6.6251   -5.4659   -0.5828 H   0  0  0  0  0
    5.0852   -5.7572   -1.4014 H   0  0  0  0  0
    5.3508   -6.3229    0.2919 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  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
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 15 16  1  0  0  0
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 17 22  1  0  0  0
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 23 26  1  0  0  0
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 24 50  1  0  0  0
 24 51  1  0  0  0
 26 27  1  0  0  0
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 26 53  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 54  1  0  0  0
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 31 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2022255

>  <PubChem CID>
23111693

>  <Formula>
C26H26O5

>  <Molecular Weight>
418.489000

>  <IUPAC Name>
2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C2=C(C=CC(=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O)OC

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C2=C(C=CC(=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O)OC

>  <InChI Std. ID>
InChI=1S/C26H26O5/c1-16-5-4-6-17(2)26(16)22-11-18(7-10-23(22)29-3)14-30-20-8-9-21-19(12-25(27)28)15-31-24(21)13-20/h4-11,13,19H,12,14-15H2,1-3H3,(H,27,28)

>  <InChI Key>
NTLYITJZTYVBSH-UHFFFAOYSA-N

