
 CHEMBL2047149

 67 70  0  0  0  0  0  0  0  0999 V2000
    7.7816    0.7402    6.1570 C   0  0  0  0  0
    7.0814    1.6137    5.1353 C   0  0  0  0  0
    7.5731    1.2753    3.8401 O   0  0  0  0  0
    7.0106    2.1138    2.8300 C   0  0  0  0  0
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    6.9371    2.4351    0.4048 O   0  0  0  0  0
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    8.2695    6.3580   -0.2505 C   0  0  0  0  0
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   10.6656    5.6954    0.3416 C   0  0  0  0  0
    8.6944    7.7499   -0.4957 C   0  0  0  0  0
    8.3896    8.7657    0.4255 C   0  0  0  0  0
    8.7392   10.1035    0.1809 C   0  0  0  0  0
    9.4452   10.4133   -0.9884 C   0  0  0  0  0
    9.7717    9.4134   -1.9040 C   0  0  0  0  0
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    8.3581   11.1814    1.1679 C   0  0  0  0  0
    9.3673   11.3676    2.1589 O   0  0  0  0  0
   10.3829   12.2481    1.9088 C   0  0  0  0  0
   11.5466   12.0169    2.6476 C   0  0  0  0  0
   12.6292   12.8507    2.4497 C   0  0  0  0  0
   12.5916   13.9104    1.5581 C   0  0  0  0  0
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   10.3241   13.3449    1.0345 C   0  0  0  0  0
   13.8897   14.6392    1.6064 C   0  0  0  0  0
   14.7125   13.5904    2.3757 C   0  0  0  0  0
   13.8206   12.7295    3.1164 O   0  0  0  0  0
   14.5281   14.9651    0.2625 C   0  0  0  0  0
   13.9796   16.2330   -0.3208 C   0  0  0  0  0
   13.1280   16.3261   -1.1888 O   0  0  0  0  0
   14.5327   17.3329    0.2210 O   0  0  0  0  0
    5.8651    6.9644   -0.8745 C   0  0  0  0  0
    7.4217    0.9560    7.1668 H   0  0  0  0  0
    8.8638    0.9043    6.1254 H   0  0  0  0  0
    7.6135   -0.3197    5.9398 H   0  0  0  0  0
    7.2831    2.6694    5.3479 H   0  0  0  0  0
    6.0005    1.4392    5.1736 H   0  0  0  0  0
    7.3025    3.1537    3.0152 H   0  0  0  0  0
    5.9155    2.0629    2.8635 H   0  0  0  0  0
    7.1661    0.6215    1.3007 H   0  0  0  0  0
    8.5956    1.5950    1.4130 H   0  0  0  0  0
    5.4880    4.3535   -0.3337 H   0  0  0  0  0
    9.5225    3.3055    0.6545 H   0  0  0  0  0
   11.1847    4.8987    0.8858 H   0  0  0  0  0
   10.8005    6.6128    0.9229 H   0  0  0  0  0
   11.1479    5.8035   -0.6350 H   0  0  0  0  0
    7.8596    8.5084    1.3414 H   0  0  0  0  0
    9.7473   11.4369   -1.1965 H   0  0  0  0  0
   10.3195    9.6631   -2.8089 H   0  0  0  0  0
    9.6369    7.3259   -2.3948 H   0  0  0  0  0
    7.4555   10.8603    1.7031 H   0  0  0  0  0
    8.0547   12.1007    0.6582 H   0  0  0  0  0
   11.6059   11.1919    3.3490 H   0  0  0  0  0
   11.3591   15.0324    0.1823 H   0  0  0  0  0
    9.4217   13.5941    0.4879 H   0  0  0  0  0
   13.7640   15.5365    2.2259 H   0  0  0  0  0
   15.3046   12.9529    1.7064 H   0  0  0  0  0
   15.4044   14.0700    3.0771 H   0  0  0  0  0
   14.3839   14.1586   -0.4680 H   0  0  0  0  0
   15.6119   15.0977    0.3664 H   0  0  0  0  0
   14.1063   18.0794   -0.2520 H   0  0  0  0  0
    6.2008    7.5369   -1.7448 H   0  0  0  0  0
    5.6253    7.6477   -0.0538 H   0  0  0  0  0
    4.9394    6.4573   -1.1675 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  4 42  1  0  0  0
  5  6  1  0  0  0
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  7 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2047149

>  <PubChem CID>
57414267

>  <Formula>
C29H32O6

>  <Molecular Weight>
476.569000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOCCOC1=CC(=C(C(=C1)C)C2=CC(=CC=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O)C

>  <Isomeric SMILES>
CCOCCOC1=CC(=C(C(=C1)C)C2=CC(=CC=C2)COC3=CC4=C(C=C3)[C@@H](CO4)CC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C29H32O6/c1-4-32-10-11-33-25-12-19(2)29(20(3)13-25)22-7-5-6-21(14-22)17-34-24-8-9-26-23(15-28(30)31)18-35-27(26)16-24/h5-9,12-14,16,23H,4,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1

>  <InChI Key>
GWJDMRAKYPGSSI-HSZRJFAPSA-N

