
 CHEMBL2022256

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.5637    0.3112    1.2494 C   0  0  0  0  0
    2.7455    0.2836    0.3133 C   0  0  0  0  0
    3.1556   -0.9108   -0.3443 C   0  0  0  0  0
    4.2592   -0.8480   -1.2324 C   0  0  0  0  0
    4.9362    0.3705   -1.4225 C   0  0  0  0  0
    4.5163    1.5312   -0.7829 C   0  0  0  0  0
    3.4222    1.4903    0.0724 C   0  0  0  0  0
    4.7934   -2.0551   -1.9605 C   0  0  0  0  0
    2.4123   -2.1746   -0.1172 C   0  0  0  0  0
    2.9206   -3.2303    0.6720 C   0  0  0  0  0
    2.1132   -4.3444    0.9231 C   0  0  0  0  0
    0.8264   -4.4365    0.3824 C   0  0  0  0  0
    0.3144   -3.4207   -0.4272 C   0  0  0  0  0
    1.1238   -2.3050   -0.6793 C   0  0  0  0  0
   -1.0881   -3.4936   -0.9849 C   0  0  0  0  0
   -1.1861   -4.4395   -2.0473 O   0  0  0  0  0
   -1.5471   -5.7289   -1.7726 C   0  0  0  0  0
   -1.2024   -6.6446   -2.7717 C   0  0  0  0  0
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   -2.1278   -8.4248   -1.4221 C   0  0  0  0  0
   -2.5031   -7.5339   -0.4349 C   0  0  0  0  0
   -2.2206   -6.1745   -0.6217 C   0  0  0  0  0
   -2.2173   -9.9106   -1.4616 C   0  0  0  0  0
   -2.0004  -10.0894   -2.9738 C   0  0  0  0  0
   -1.2137   -8.9778   -3.4649 O   0  0  0  0  0
   -1.1053  -10.5800   -0.6563 C   0  0  0  0  0
   -1.4320  -10.5966    0.8076 C   0  0  0  0  0
   -1.0853   -9.7805    1.6436 O   0  0  0  0  0
   -2.2090  -11.6421    1.1516 O   0  0  0  0  0
    4.1815   -3.0601    1.1823 O   0  0  0  0  0
    4.9352   -4.1896    1.6224 C   0  0  0  0  0
    5.7720   -4.7840    0.5120 C   0  0  0  0  0
    7.1283   -4.4457    0.3881 C   0  0  0  0  0
    7.9070   -4.9882   -0.6366 C   0  0  0  0  0
    7.3383   -5.8682   -1.5546 C   0  0  0  0  0
    5.9914   -6.2063   -1.4487 C   0  0  0  0  0
    5.2123   -5.6685   -0.4214 C   0  0  0  0  0
    0.6288    0.2862    0.6790 H   0  0  0  0  0
    1.5590    1.2233    1.8575 H   0  0  0  0  0
    1.5911   -0.5312    1.9489 H   0  0  0  0  0
    5.8001    0.4148   -2.0830 H   0  0  0  0  0
    5.0426    2.4664   -0.9505 H   0  0  0  0  0
    3.1012    2.4069    0.5609 H   0  0  0  0  0
    4.0341   -2.8257   -2.1098 H   0  0  0  0  0
    5.6321   -2.4765   -1.4029 H   0  0  0  0  0
    5.1488   -1.7725   -2.9565 H   0  0  0  0  0
    2.4358   -5.1632    1.5550 H   0  0  0  0  0
    0.2292   -5.3168    0.6097 H   0  0  0  0  0
    0.7442   -1.4991   -1.3073 H   0  0  0  0  0
   -1.3487   -2.5220   -1.4232 H   0  0  0  0  0
   -1.8178   -3.6345   -0.1825 H   0  0  0  0  0
   -0.6947   -6.3194   -3.6742 H   0  0  0  0  0
   -2.9908   -7.8715    0.4751 H   0  0  0  0  0
   -2.5339   -5.4929    0.1602 H   0  0  0  0  0
   -3.2072  -10.2777   -1.1704 H   0  0  0  0  0
   -1.4936  -11.0271   -3.2244 H   0  0  0  0  0
   -2.9586  -10.0758   -3.5106 H   0  0  0  0  0
   -0.1336  -10.0867   -0.7844 H   0  0  0  0  0
   -0.9642  -11.6204   -0.9763 H   0  0  0  0  0
   -2.3278  -11.5420    2.1200 H   0  0  0  0  0
    4.3437   -4.9600    2.1253 H   0  0  0  0  0
    5.6078   -3.8169    2.4049 H   0  0  0  0  0
    7.5857   -3.7496    1.0875 H   0  0  0  0  0
    8.9563   -4.7183   -0.7211 H   0  0  0  0  0
    7.9426   -6.2862   -2.3549 H   0  0  0  0  0
    5.5424   -6.8851   -2.1693 H   0  0  0  0  0
    4.1621   -5.9413   -0.3640 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  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 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  8 46  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 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 36 37  2  0  0  0
 36 66  1  0  0  0
 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2022256

>  <PubChem CID>
23111694

>  <Formula>
C32H30O5

>  <Molecular Weight>
494.587000

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

>  <XlogP>
6.5

>  <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)OCC5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C2=C(C=CC(=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O)OCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C32H30O5/c1-21-7-6-8-22(2)32(21)28-15-24(11-14-29(28)36-18-23-9-4-3-5-10-23)19-35-26-12-13-27-25(16-31(33)34)20-37-30(27)17-26/h3-15,17,25H,16,18-20H2,1-2H3,(H,33,34)

>  <InChI Key>
AVQXKVZGOLJRIA-UHFFFAOYSA-N

