
 CHEMBL15648

 61 62  0  0  0  0  0  0  0  0999 V2000
    9.0980   -1.4348   -0.5675 C   0  0  0  0  0
    7.9676   -0.5339   -1.0401 C   0  0  0  0  0
    7.3107   -1.0699   -2.3158 C   0  0  0  0  0
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    6.4855    0.9261   -3.6617 C   0  0  0  0  0
    5.4647    1.8076   -4.0360 C   0  0  0  0  0
    4.1712    1.6373   -3.5523 C   0  0  0  0  0
    3.8793    0.5737   -2.7056 C   0  0  0  0  0
    4.8761   -0.3384   -2.3397 C   0  0  0  0  0
    4.6355   -1.4255   -1.5298 O   0  0  0  0  0
    3.2819   -1.8894   -1.5291 C   0  0  0  0  0
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    0.8972   -2.9891   -0.3891 O   0  0  0  0  0
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   -2.3907   -4.5242   -1.1858 C   0  0  0  0  0
   -0.9997   -4.3514   -1.1373 C   0  0  0  0  0
   -2.8878   -5.6647   -1.7513 O   0  0  0  0  0
   -4.7328   -3.6764   -0.5948 C   0  0  0  0  0
   -5.3397   -3.2014    0.3675 O   0  0  0  0  0
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   -0.7434   -1.0570    0.7880 C   0  0  0  0  0
   -0.4156   -1.3573    2.2430 C   0  0  0  0  0
    7.7856    1.0355   -4.0912 O   0  0  0  0  0
    8.0722    2.0620   -5.0296 C   0  0  0  0  0
    9.5189    1.9761   -5.4603 C   0  0  0  0  0
   10.4724    2.5190   -4.9220 O   0  0  0  0  0
    9.7037    1.2153   -6.5601 O   0  0  0  0  0
    9.5472   -1.0309    0.3455 H   0  0  0  0  0
    9.8834   -1.5102   -1.3263 H   0  0  0  0  0
    8.7321   -2.4427   -0.3479 H   0  0  0  0  0
    8.3647    0.4738   -1.2128 H   0  0  0  0  0
    7.2222   -0.4466   -0.2402 H   0  0  0  0  0
    6.9198   -2.0802   -2.1425 H   0  0  0  0  0
    8.0624   -1.1929   -3.1054 H   0  0  0  0  0
    5.6404    2.6508   -4.6949 H   0  0  0  0  0
    3.3880    2.3363   -3.8339 H   0  0  0  0  0
    2.8625    0.4885   -2.3362 H   0  0  0  0  0
    2.9001   -1.9431   -2.5570 H   0  0  0  0  0
    2.6668   -1.2022   -0.9369 H   0  0  0  0  0
    3.5080   -3.2120    0.1451 H   0  0  0  0  0
    3.9487   -3.9445   -1.3924 H   0  0  0  0  0
    1.7876   -4.8536   -0.5526 H   0  0  0  0  0
    1.5643   -3.9734   -2.0980 H   0  0  0  0  0
   -3.3389   -1.7270    0.4873 H   0  0  0  0  0
   -0.3604   -5.1103   -1.5733 H   0  0  0  0  0
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   -5.7919   -3.3836   -2.4169 H   0  0  0  0  0
   -6.3900   -4.7287   -1.4104 H   0  0  0  0  0
   -1.4751   -0.2407    0.7408 H   0  0  0  0  0
    0.1474   -0.6811    0.2709 H   0  0  0  0  0
   -1.3061   -1.6855    2.7898 H   0  0  0  0  0
   -0.0272   -0.4603    2.7357 H   0  0  0  0  0
    0.3402   -2.1450    2.3289 H   0  0  0  0  0
    7.9236    3.0536   -4.5855 H   0  0  0  0  0
    7.4483    1.9725   -5.9277 H   0  0  0  0  0
   10.6736    1.2364   -6.7002 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  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 15 16  2  0  0  0
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 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
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 19 21  1  0  0  0
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 22 24  1  0  0  0
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 24 51  1  0  0  0
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 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL15648

>  <PubChem CID>
15839731

>  <Formula>
C24H30O7

>  <Molecular Weight>
430.497000

>  <IUPAC Name>
2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]acetic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=C(C=CC=C1OCCCOC2=C(C=C(C(=C2)O)C(=O)C)CC)OCC(=O)O

>  <Isomeric SMILES>
CCCC1=C(C=CC=C1OCCCOC2=C(C=C(C(=C2)O)C(=O)C)CC)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C24H30O7/c1-4-8-18-21(9-6-10-22(18)31-15-24(27)28)29-11-7-12-30-23-14-20(26)19(16(3)25)13-17(23)5-2/h6,9-10,13-14,26H,4-5,7-8,11-12,15H2,1-3H3,(H,27,28)

>  <InChI Key>
CIWVPNKIARJXNJ-UHFFFAOYSA-N

