
 CHEMBL2022580

 69 72  0  0  0  0  0  0  0  0999 V2000
    8.0138    0.5893    6.0308 C   0  0  0  0  0
    7.2656    1.5016    5.0794 C   0  0  0  0  0
    7.6928    1.2144    3.7495 O   0  0  0  0  0
    7.0777    2.0867    2.8006 C   0  0  0  0  0
    7.4985    1.6764    1.3910 C   0  0  0  0  0
    6.8732    2.4934    0.3986 O   0  0  0  0  0
    7.3894    3.7452    0.2109 C   0  0  0  0  0
    6.4605    4.7289   -0.1189 C   0  0  0  0  0
    6.8589    6.0525   -0.3706 C   0  0  0  0  0
    8.2296    6.4025   -0.2894 C   0  0  0  0  0
    9.1714    5.3939    0.0360 C   0  0  0  0  0
    8.7400    4.0731    0.2668 C   0  0  0  0  0
   10.6505    5.6841    0.1003 C   0  0  0  0  0
    8.6659    7.7871   -0.5532 C   0  0  0  0  0
    8.4867    8.7924    0.4113 C   0  0  0  0  0
    8.8635   10.1216    0.1595 C   0  0  0  0  0
    9.4676   10.4332   -1.0649 C   0  0  0  0  0
    9.6632    9.4439   -2.0283 C   0  0  0  0  0
    9.2565    8.1329   -1.7776 C   0  0  0  0  0
    8.6282   11.1894    1.2003 C   0  0  0  0  0
    9.7553   11.3163    2.0635 O   0  0  0  0  0
   10.7066   12.2554    1.7845 C   0  0  0  0  0
   11.9518   12.0096    2.3704 C   0  0  0  0  0
   13.0351   12.8822    2.1806 C   0  0  0  0  0
   12.8515   14.0455    1.4172 C   0  0  0  0  0
   13.9896   14.9984    1.1395 C   0  0  0  0  0
   15.1665   14.8257    2.1040 C   0  0  0  0  0
   15.5232   13.3481    2.2545 C   0  0  0  0  0
   14.3497   12.5768    2.8540 C   0  0  0  0  0
   16.3854   15.6038    1.6826 C   0  0  0  0  0
   17.2283   16.0551    2.4430 O   0  0  0  0  0
   16.5573   15.7133    0.3551 O   0  0  0  0  0
   11.5987   14.2957    0.8419 C   0  0  0  0  0
   10.5316   13.4118    1.0302 C   0  0  0  0  0
    5.7972    7.0693   -0.7042 C   0  0  0  0  0
    7.7055    0.7665    7.0650 H   0  0  0  0  0
    9.0936    0.7535    5.9513 H   0  0  0  0  0
    7.8323   -0.4615    5.7822 H   0  0  0  0  0
    7.4788    2.5483    5.3226 H   0  0  0  0  0
    6.1877    1.3249    5.1642 H   0  0  0  0  0
    7.3779    3.1204    3.0061 H   0  0  0  0  0
    5.9858    2.0314    2.8890 H   0  0  0  0  0
    7.1564    0.6493    1.2136 H   0  0  0  0  0
    8.5872    1.6246    1.2873 H   0  0  0  0  0
    5.4091    4.4551   -0.1797 H   0  0  0  0  0
    9.4870    3.3110    0.4642 H   0  0  0  0  0
   11.1961    4.8654    0.5822 H   0  0  0  0  0
   10.8495    6.5846    0.6897 H   0  0  0  0  0
   11.0543    5.8077   -0.9094 H   0  0  0  0  0
    8.0389    8.5332    1.3695 H   0  0  0  0  0
    9.7923   11.4493   -1.2762 H   0  0  0  0  0
   10.1311    9.6938   -2.9770 H   0  0  0  0  0
    9.4048    7.3734   -2.5425 H   0  0  0  0  0
    7.7841   10.8860    1.8322 H   0  0  0  0  0
    8.2991   12.1234    0.7362 H   0  0  0  0  0
   12.0780   11.1140    2.9760 H   0  0  0  0  0
   14.3039   14.8282    0.1022 H   0  0  0  0  0
   13.6301   16.0335    1.2016 H   0  0  0  0  0
   14.8654   15.2272    3.0826 H   0  0  0  0  0
   16.4068   13.2224    2.8921 H   0  0  0  0  0
   15.7849   12.9269    1.2746 H   0  0  0  0  0
   14.2538   12.8300    3.9174 H   0  0  0  0  0
   14.5635   11.5034    2.7877 H   0  0  0  0  0
   17.4095   16.1898    0.2634 H   0  0  0  0  0
   11.4441   15.1895    0.2406 H   0  0  0  0  0
    9.5811   13.6758    0.5831 H   0  0  0  0  0
    6.0644    7.6338   -1.6030 H   0  0  0  0  0
    5.6561    7.7574    0.1353 H   0  0  0  0  0
    4.8336    6.5888   -0.9059 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
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 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 23  2  0  0  0
 22 34  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 33  1  0  0  0
 25 26  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 30  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  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>
CHEMBL2022580

>  <PubChem CID>
57325842

>  <Formula>
C30H34O5

>  <Molecular Weight>
474.597000

>  <IUPAC Name>
6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

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

>  <InChI Key>
JQKZHQURTKMBJT-UHFFFAOYSA-N

