
 CHEMBL2048614

 55 57  0  0  0  0  0  0  0  0999 V2000
    1.0677   -0.1206   -0.5336 C   0  0  0  0  0
    2.5450    0.0194   -0.2669 C   0  0  0  0  0
    3.0538    1.3118   -0.0400 C   0  0  0  0  0
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    2.9288   -2.4576   -0.5530 C   0  0  0  0  0
    2.9487   -3.4506    0.4411 C   0  0  0  0  0
    2.5648   -4.7738    0.1659 C   0  0  0  0  0
    2.0827   -5.0866   -1.1096 C   0  0  0  0  0
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    2.4641   -2.8092   -1.8292 C   0  0  0  0  0
    2.6765   -5.8298    1.2372 C   0  0  0  0  0
    1.5308   -5.8128    2.0798 O   0  0  0  0  0
    0.5405   -6.7345    1.9083 C   0  0  0  0  0
   -0.5780   -6.5212    2.7184 C   0  0  0  0  0
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    0.5495   -7.8316    1.0494 C   0  0  0  0  0
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   -3.7346  -12.4688    1.9001 O   0  0  0  0  0
    5.8063   -1.9904    0.0183 C   0  0  0  0  0
    4.7537    2.8362    0.4108 O   0  0  0  0  0
    6.1441    3.1245    0.4933 C   0  0  0  0  0
    0.6478   -0.9785   -0.0001 H   0  0  0  0  0
    0.8877   -0.2292   -1.6075 H   0  0  0  0  0
    0.5185    0.7621   -0.1880 H   0  0  0  0  0
    2.3839    2.1695   -0.0553 H   0  0  0  0  0
    6.3276    0.5759    0.4480 H   0  0  0  0  0
    3.2915   -3.1926    1.4424 H   0  0  0  0  0
    1.7501   -6.0949   -1.3427 H   0  0  0  0  0
    1.6579   -4.3570   -3.0923 H   0  0  0  0  0
    2.4415   -2.0656   -2.6230 H   0  0  0  0  0
    3.5383   -5.5884    1.8730 H   0  0  0  0  0
    2.9222   -6.8087    0.8146 H   0  0  0  0  0
   -0.5948   -5.6695    3.3949 H   0  0  0  0  0
   -2.5318   -7.1861    3.3127 H   0  0  0  0  0
   -0.5169   -9.5537    0.3264 H   0  0  0  0  0
    1.3880   -8.0581    0.4026 H   0  0  0  0  0
   -2.9337   -9.8550    0.7554 H   0  0  0  0  0
   -3.7747   -8.8587    1.9162 H   0  0  0  0  0
   -2.6534  -10.1206    3.8171 H   0  0  0  0  0
   -1.8059  -11.1204    2.6509 H   0  0  0  0  0
   -4.5868  -12.9530    1.9393 H   0  0  0  0  0
    5.6625   -2.6789   -0.8203 H   0  0  0  0  0
    5.7241   -2.5366    0.9635 H   0  0  0  0  0
    6.8317   -1.6129   -0.0612 H   0  0  0  0  0
    6.2575    4.2109    0.5622 H   0  0  0  0  0
    6.6739    2.7922   -0.4063 H   0  0  0  0  0
    6.5830    2.6858    1.3955 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
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 14 40  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
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 27 52  1  0  0  0
 28 29  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2048614

>  <PubChem CID>
57413288

>  <Formula>
C25H26O4

>  <Molecular Weight>
390.479000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)COC3=CC=C(C=C3)CCC(=O)O)C)OC

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)COC3=CC=C(C=C3)CCC(=O)O)C)OC

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

>  <InChI Key>
GQWOJXRJEJRHJG-UHFFFAOYSA-N

