
 CHEMBL2022579

 69 72  0  0  0  0  0  0  0  0999 V2000
    6.6685    1.0087    6.3732 C   0  0  0  0  0
    6.1876    1.8543    5.2108 C   0  0  0  0  0
    6.9280    1.4866    4.0490 O   0  0  0  0  0
    6.5612    2.2800    2.9196 C   0  0  0  0  0
    7.3162    1.7842    1.6883 C   0  0  0  0  0
    6.9308    2.5024    0.5138 O   0  0  0  0  0
    7.4604    3.7523    0.3532 C   0  0  0  0  0
    6.6121    4.6899   -0.2300 C   0  0  0  0  0
    7.0443    6.0016   -0.4881 C   0  0  0  0  0
    8.3665    6.3859   -0.1534 C   0  0  0  0  0
    9.2274    5.4236    0.4323 C   0  0  0  0  0
    8.7674    4.1126    0.6634 C   0  0  0  0  0
   10.6589    5.7505    0.7783 C   0  0  0  0  0
    8.8408    7.7555   -0.4302 C   0  0  0  0  0
    8.4751    8.8256    0.4028 C   0  0  0  0  0
    8.8908   10.1390    0.1289 C   0  0  0  0  0
    9.7186   10.3703   -0.9766 C   0  0  0  0  0
   10.0993    9.3165   -1.8069 C   0  0  0  0  0
    9.6563    8.0206   -1.5401 C   0  0  0  0  0
    8.4596   11.2774    1.0214 C   0  0  0  0  0
    9.4249   11.5102    2.0432 O   0  0  0  0  0
   10.3692   12.4834    1.8711 C   0  0  0  0  0
   11.4878   12.3450    2.7024 C   0  0  0  0  0
   12.5060   13.2807    2.6233 C   0  0  0  0  0
   12.4188   14.3627    1.7484 C   0  0  0  0  0
   13.6114   15.2573    1.8817 C   0  0  0  0  0
   14.6232   14.3294    2.5982 C   0  0  0  0  0
   13.7654   13.3450    3.4287 C   0  0  0  0  0
   15.5139   13.5709    1.6000 C   0  0  0  0  0
   16.5387   14.4807    0.9843 C   0  0  0  0  0
   16.4163   15.1168   -0.0485 O   0  0  0  0  0
   17.6580   14.5806    1.7250 O   0  0  0  0  0
   11.3106   14.5309    0.9380 C   0  0  0  0  0
   10.2825   13.5820    1.0017 C   0  0  0  0  0
    6.0685    6.9695   -1.1072 C   0  0  0  0  0
    6.1163    1.2495    7.2859 H   0  0  0  0  0
    7.7362    1.1733    6.5527 H   0  0  0  0  0
    6.5429   -0.0568    6.1541 H   0  0  0  0  0
    6.3441    2.9156    5.4324 H   0  0  0  0  0
    5.1205    1.6763    5.0379 H   0  0  0  0  0
    6.7989    3.3313    3.1179 H   0  0  0  0  0
    5.4812    2.2083    2.7424 H   0  0  0  0  0
    7.0476    0.7344    1.5167 H   0  0  0  0  0
    8.3985    1.7682    1.8526 H   0  0  0  0  0
    5.5989    4.3887   -0.4881 H   0  0  0  0  0
    9.4626    3.3809    1.0625 H   0  0  0  0  0
   11.0996    4.9789    1.4191 H   0  0  0  0  0
   10.7245    6.6932    1.3304 H   0  0  0  0  0
   11.2618    5.8143   -0.1330 H   0  0  0  0  0
    7.8506    8.6297    1.2733 H   0  0  0  0  0
   10.0749   11.3738   -1.1973 H   0  0  0  0  0
   10.7405    9.5044   -2.6641 H   0  0  0  0  0
    9.9521    7.2095   -2.2024 H   0  0  0  0  0
    7.5287   10.9966    1.5297 H   0  0  0  0  0
    8.1933   12.1572    0.4297 H   0  0  0  0  0
   11.5519   11.5110    3.3941 H   0  0  0  0  0
   13.9650   15.6176    0.9126 H   0  0  0  0  0
   13.3550   16.1117    2.5180 H   0  0  0  0  0
   15.2698   14.9178    3.2611 H   0  0  0  0  0
   14.2363   12.3644    3.5438 H   0  0  0  0  0
   13.5445   13.7639    4.4166 H   0  0  0  0  0
   14.9349   13.1091    0.7920 H   0  0  0  0  0
   16.0489   12.7527    2.0979 H   0  0  0  0  0
   18.2249   15.1998    1.2186 H   0  0  0  0  0
   11.2323   15.3841    0.2709 H   0  0  0  0  0
    9.4164   13.7508    0.3721 H   0  0  0  0  0
    6.5074    7.4626   -1.9801 H   0  0  0  0  0
    5.7644    7.7217   -0.3725 H   0  0  0  0  0
    5.1632    6.4582   -1.4525 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
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
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 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
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 18 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 22 34  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 33  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 64  1  0  0  0
 33 34  2  0  0  0
 33 65  1  0  0  0
 34 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 35 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2022579

>  <PubChem CID>
57325841

>  <Formula>
C30H34O5

>  <Molecular Weight>
474.597000

>  <IUPAC Name>
2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOCCOC1=CC(=C(C(=C1)C)C2=CC(=CC=C2)COC3=CC4=C(CC(C4)CC(=O)O)C=C3)C

>  <Isomeric SMILES>
CCOCCOC1=CC(=C(C(=C1)C)C2=CC(=CC=C2)COC3=CC4=C(CC(C4)CC(=O)O)C=C3)C

>  <InChI Std. ID>
InChI=1S/C30H34O5/c1-4-33-10-11-34-28-12-20(2)30(21(3)13-28)25-7-5-6-22(14-25)19-35-27-9-8-24-15-23(17-29(31)32)16-26(24)18-27/h5-9,12-14,18,23H,4,10-11,15-17,19H2,1-3H3,(H,31,32)

>  <InChI Key>
DPCOBZIKVOEADX-UHFFFAOYSA-N

