
 CHEMBL382733

 66 69  0  0  0  0  0  0  0  0999 V2000
    7.7943    6.8441   -7.5444 C   0  0  0  0  0
    8.2959    6.0071   -6.3769 C   0  0  0  0  0
    9.7465    6.3455   -6.0296 C   0  0  0  0  0
   10.3454    5.4294   -4.9581 C   0  0  0  0  0
    9.7160    5.6050   -3.5724 C   0  0  0  0  0
   10.3821    4.6765   -2.5496 C   0  0  0  0  0
    9.8342    4.8263   -1.1511 C   0  0  0  0  0
    8.5027    4.5334   -0.8712 C   0  0  0  0  0
    8.0494    4.6559    0.4373 C   0  0  0  0  0
    8.9358    5.0558    1.4318 C   0  0  0  0  0
   10.2544    5.3240    1.0840 C   0  0  0  0  0
   10.7064    5.2189   -0.1893 N   0  0  0  0  0
   11.2112    5.7624    2.1145 C   0  0  0  0  0
   12.5125    6.0038    1.8817 C   0  0  0  0  0
   13.4860    6.5225    2.9147 C   0  0  0  0  0
   14.6978    5.5551    3.1087 C   0  0  0  0  0
   14.2733    4.2015    3.7094 C   0  0  0  0  0
   15.4640    3.2546    3.8660 C   0  0  0  0  0
   16.6045    3.8815    4.6617 C   0  0  0  0  0
   17.0196    5.2350    4.0913 C   0  0  0  0  0
   15.8171    6.1808    3.9918 C   0  0  0  0  0
   16.2480    7.5726    3.4930 C   0  0  0  0  0
   15.0175    8.4548    3.4391 C   0  0  0  0  0
   14.0158    7.8844    2.4549 C   0  0  0  0  0
   13.0816    9.0668    2.2600 C   0  0  0  0  0
   13.9945   10.1883    2.2487 O   0  0  0  0  0
   15.1608    9.8453    2.8920 C   0  0  0  0  0
   16.1152   10.5869    3.0376 O   0  0  0  0  0
   12.0327    9.2982    3.3404 C   0  0  0  0  0
    6.7498    6.6012   -7.7638 H   0  0  0  0  0
    8.3833    6.6514   -8.4469 H   0  0  0  0  0
    7.8544    7.9130   -7.3161 H   0  0  0  0  0
    8.2112    4.9454   -6.6364 H   0  0  0  0  0
    7.6466    6.1852   -5.5134 H   0  0  0  0  0
    9.8173    7.3907   -5.7050 H   0  0  0  0  0
   10.3594    6.2543   -6.9353 H   0  0  0  0  0
   11.4196    5.6422   -4.8888 H   0  0  0  0  0
   10.2518    4.3844   -5.2784 H   0  0  0  0  0
    8.6432    5.3898   -3.6228 H   0  0  0  0  0
    9.8173    6.6486   -3.2497 H   0  0  0  0  0
   11.4611    4.8754   -2.5307 H   0  0  0  0  0
   10.2632    3.6302   -2.8572 H   0  0  0  0  0
    7.8249    4.2090   -1.6542 H   0  0  0  0  0
    7.0138    4.4369    0.6812 H   0  0  0  0  0
    8.5930    5.1511    2.4562 H   0  0  0  0  0
   10.8038    5.9074    3.1104 H   0  0  0  0  0
   12.9080    5.8458    0.8773 H   0  0  0  0  0
   12.9796    6.6367    3.8827 H   0  0  0  0  0
   15.1311    5.3560    2.1166 H   0  0  0  0  0
   13.8066    4.3621    4.6897 H   0  0  0  0  0
   13.5234    3.7154    3.0759 H   0  0  0  0  0
   15.1366    2.3330    4.3609 H   0  0  0  0  0
   15.8307    2.9687    2.8725 H   0  0  0  0  0
   16.2926    4.0081    5.7059 H   0  0  0  0  0
   17.4661    3.2043    4.6678 H   0  0  0  0  0
   17.7924    5.6742    4.7332 H   0  0  0  0  0
   17.4696    5.0937    3.1006 H   0  0  0  0  0
   15.4129    6.3097    5.0071 H   0  0  0  0  0
   16.9919    8.0076    4.1710 H   0  0  0  0  0
   16.7259    7.5024    2.5075 H   0  0  0  0  0
   14.5922    8.5493    4.4464 H   0  0  0  0  0
   14.5336    7.7395    1.4907 H   0  0  0  0  0
   12.5939    9.0180    1.2805 H   0  0  0  0  0
   12.4816    9.4192    4.3314 H   0  0  0  0  0
   11.3077    8.4821    3.3840 H   0  0  0  0  0
   11.4887   10.2274    3.1382 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  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 47  1  0  0  0
 15 24  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 21  1  0  0  0
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 18 19  1  0  0  0
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 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 23 27  1  0  0  0
 23 61  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 25 63  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 29 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL382733

>  <PubChem CID>
11703925

>  <Formula>
C26H37NO2

>  <Molecular Weight>
395.587000

>  <IUPAC Name>
(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-hexylpyridin-2-yl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=CC=CC(=N1)C=CC2C3CCCCC3CC4C2C(OC4=O)C

>  <Isomeric SMILES>
CCCCCCC1=CC=CC(=N1)/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@@H]4[C@H]2[C@H](OC4=O)C

>  <InChI Std. ID>
InChI=1S/C26H37NO2/c1-3-4-5-6-11-20-12-9-13-21(27-20)15-16-23-22-14-8-7-10-19(22)17-24-25(23)18(2)29-26(24)28/h9,12-13,15-16,18-19,22-25H,3-8,10-11,14,17H2,1-2H3/b16-15+/t18-,19+,22-,23+,24-,25+/m1/s1

>  <InChI Key>
BUSCNAOZCNJILN-UVQWQBNFSA-N

