
 CHEMBL2048616

 65 68  0  0  0  0  0  0  0  0999 V2000
    0.9770   -0.2526    0.5724 C   0  0  0  0  0
    2.4685   -0.1466    0.3801 C   0  0  0  0  0
    3.0749    1.1066    0.5789 C   0  0  0  0  0
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    2.6620   -6.1113    1.1569 C   0  0  0  0  0
    1.6298   -6.3139    2.1182 O   0  0  0  0  0
    0.6370   -7.2089    1.8390 C   0  0  0  0  0
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    5.5712   -2.2070   -0.5627 C   0  0  0  0  0
    4.9237    2.5393    0.6397 O   0  0  0  0  0
    5.9290    3.0128   -0.2622 C   0  0  0  0  0
    5.3290    3.5584   -1.5371 C   0  0  0  0  0
    4.9319    4.9005   -1.6180 C   0  0  0  0  0
    4.3776    5.4056   -2.7956 C   0  0  0  0  0
    4.2032    4.5725   -3.8991 C   0  0  0  0  0
    4.5799    3.2331   -3.8258 C   0  0  0  0  0
    5.1395    2.7279   -2.6513 C   0  0  0  0  0
    0.7151   -1.1540    1.1353 H   0  0  0  0  0
    0.4704   -0.2634   -0.3975 H   0  0  0  0  0
    0.5902    0.5976    1.1452 H   0  0  0  0  0
    2.4717    1.9668    0.8621 H   0  0  0  0  0
    6.3150    0.2828    0.0168 H   0  0  0  0  0
    3.4692   -3.5225    1.4502 H   0  0  0  0  0
    1.1067   -6.0635   -1.1058 H   0  0  0  0  0
    0.6632   -4.1449   -2.5933 H   0  0  0  0  0
    1.6548   -1.9358   -2.1146 H   0  0  0  0  0
    3.5769   -5.8946    1.7224 H   0  0  0  0  0
    2.9112   -6.9917    0.5576 H   0  0  0  0  0
   -0.6517   -6.1055    3.1626 H   0  0  0  0  0
   -2.5895   -7.5957    2.8563 H   0  0  0  0  0
   -0.2487  -10.0489    0.1928 H   0  0  0  0  0
    1.6697   -8.5947    0.5195 H   0  0  0  0  0
   -2.7352  -10.2586    0.2862 H   0  0  0  0  0
   -3.6768   -9.2848    1.3875 H   0  0  0  0  0
   -2.7556  -10.5988    3.3536 H   0  0  0  0  0
   -1.7958  -11.5738    2.2557 H   0  0  0  0  0
   -4.4888  -13.3824    1.2235 H   0  0  0  0  0
    5.1626   -2.7683   -1.4088 H   0  0  0  0  0
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    6.5514   -1.8344   -0.8800 H   0  0  0  0  0
    6.7086    2.2748   -0.4784 H   0  0  0  0  0
    6.4534    3.8258    0.2554 H   0  0  0  0  0
    5.0519    5.5601   -0.7614 H   0  0  0  0  0
    4.0774    6.4487   -2.8500 H   0  0  0  0  0
    3.7673    4.9651   -4.8137 H   0  0  0  0  0
    4.4336    2.5793   -4.6815 H   0  0  0  0  0
    5.4190    1.6777   -2.6086 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 40  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 41  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
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 28 29  1  0  0  0
 29 30  1  0  0  0
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 29 60  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
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 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
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 34 35  2  0  0  0
 34 64  1  0  0  0
 35 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2048616

>  <PubChem CID>
11190525

>  <Formula>
C31H30O4

>  <Molecular Weight>
466.577000

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

>  <XlogP>
7.0

>  <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)OCC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)COC3=CC=C(C=C3)CCC(=O)O)C)OCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C31H30O4/c1-22-17-29(35-20-25-7-4-3-5-8-25)18-23(2)31(22)27-10-6-9-26(19-27)21-34-28-14-11-24(12-15-28)13-16-30(32)33/h3-12,14-15,17-19H,13,16,20-21H2,1-2H3,(H,32,33)

>  <InChI Key>
LQOMYZIIIPFSQJ-UHFFFAOYSA-N

