
 CHEMBL2048611

 55 57  0  0  0  0  0  0  0  0999 V2000
    0.5579    0.1859    1.3762 C   0  0  0  0  0
    2.0090    0.3978    1.0238 C   0  0  0  0  0
    2.8054   -0.6229    0.4385 C   0  0  0  0  0
    4.1616   -0.3269    0.1280 C   0  0  0  0  0
    4.6905    0.9424    0.4189 C   0  0  0  0  0
    3.8938    1.9350    0.9759 C   0  0  0  0  0
    2.5614    1.6678    1.2675 C   0  0  0  0  0
    5.0906   -1.3465   -0.4835 C   0  0  0  0  0
    2.2427   -1.9625    0.1529 C   0  0  0  0  0
    2.7368   -3.1065    0.7978 C   0  0  0  0  0
    2.2731   -4.3990    0.4812 C   0  0  0  0  0
    1.2254   -4.5423   -0.4386 C   0  0  0  0  0
    0.7151   -3.4098   -1.0803 C   0  0  0  0  0
    1.2300   -2.1390   -0.7985 C   0  0  0  0  0
    0.7960   -5.8181   -0.6938 O   0  0  0  0  0
   -0.5538   -5.9426   -1.1313 C   0  0  0  0  0
    2.9384   -5.5843    1.1389 C   0  0  0  0  0
    2.6328   -5.6199    2.5303 O   0  0  0  0  0
    1.7184   -6.5132    3.0051 C   0  0  0  0  0
    1.4095   -6.3433    4.3575 C   0  0  0  0  0
    0.5050   -7.1904    5.0010 C   0  0  0  0  0
   -0.1066   -8.2313    4.2969 C   0  0  0  0  0
    0.2078   -8.4068    2.9446 C   0  0  0  0  0
    1.1098   -7.5497    2.3015 C   0  0  0  0  0
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   -0.3276  -10.3116    5.6738 C   0  0  0  0  0
   -1.3160  -11.2070    6.3554 C   0  0  0  0  0
   -1.7692  -11.0595    7.4766 O   0  0  0  0  0
   -1.7302  -12.2206    5.5727 O   0  0  0  0  0
   -0.0617    0.2537    0.4769 H   0  0  0  0  0
    0.2078    0.9471    2.0821 H   0  0  0  0  0
    0.4040   -0.7830    1.8603 H   0  0  0  0  0
    5.7331    1.1654    0.2017 H   0  0  0  0  0
    4.3116    2.9165    1.1833 H   0  0  0  0  0
    1.9508    2.4582    1.6992 H   0  0  0  0  0
    4.5949   -1.9112   -1.2793 H   0  0  0  0  0
    5.4553   -2.0344    0.2862 H   0  0  0  0  0
    5.9615   -0.8641   -0.9412 H   0  0  0  0  0
    3.5197   -2.9976    1.5481 H   0  0  0  0  0
   -0.0652   -3.4862   -1.8303 H   0  0  0  0  0
    0.8362   -1.2793   -1.3371 H   0  0  0  0  0
   -0.8363   -6.9961   -1.0440 H   0  0  0  0  0
   -0.6475   -5.6597   -2.1843 H   0  0  0  0  0
   -1.2386   -5.3613   -0.5040 H   0  0  0  0  0
    4.0240   -5.4352    1.0646 H   0  0  0  0  0
    2.7704   -6.5235    0.6065 H   0  0  0  0  0
    1.8800   -5.5377    4.9165 H   0  0  0  0  0
    0.2860   -7.0301    6.0540 H   0  0  0  0  0
   -0.2454   -9.2164    2.3761 H   0  0  0  0  0
    1.3082   -7.7358    1.2527 H   0  0  0  0  0
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   -1.6569   -8.6039    5.7215 H   0  0  0  0  0
    0.3786   -9.9476    6.4294 H   0  0  0  0  0
    0.2626  -10.8989    4.9602 H   0  0  0  0  0
   -2.3754  -12.7050    6.1297 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2048611

>  <PubChem CID>
23083015

>  <Formula>
C25H26O4

>  <Molecular Weight>
390.479000

>  <IUPAC Name>
3-[4-[[5-(2,6-dimethylphenyl)-2-methoxyphenyl]methoxy]phenyl]propanoic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C25H26O4/c1-17-5-4-6-18(2)25(17)20-10-13-23(28-3)21(15-20)16-29-22-11-7-19(8-12-22)9-14-24(26)27/h4-8,10-13,15H,9,14,16H2,1-3H3,(H,26,27)

>  <InChI Key>
FGBYTZIRKQLDCG-UHFFFAOYSA-N

