
 CHEMBL195909

 54 57  0  0  0  0  0  0  0  0999 V2000
    7.0688    0.8934   -4.0857 C   0  0  0  0  0
    7.2460   -0.2065   -3.0512 C   0  0  0  0  0
    6.4376    0.0649   -1.8099 C   0  0  0  0  0
    5.1325   -0.4028   -1.6981 C   0  0  0  0  0
    4.4183   -0.1188   -0.5398 C   0  0  0  0  0
    5.0225    0.6246    0.4695 C   0  0  0  0  0
    6.3278    1.0652    0.2855 C   0  0  0  0  0
    7.0336    0.7979   -0.8388 N   0  0  0  0  0
    6.9976    1.8514    1.3341 C   0  0  0  0  0
    8.2541    2.3176    1.2333 C   0  0  0  0  0
    8.9600    3.1094    2.3068 C   0  0  0  0  0
   10.2411    2.3669    2.8060 C   0  0  0  0  0
    9.9151    1.0172    3.4734 C   0  0  0  0  0
   11.1826    0.2928    3.9260 C   0  0  0  0  0
   12.0497    1.1599    4.8319 C   0  0  0  0  0
   12.3644    2.5108    4.1944 C   0  0  0  0  0
   11.0803    3.2408    3.7821 C   0  0  0  0  0
   11.3985    4.6295    3.1956 C   0  0  0  0  0
   10.0932    5.2969    2.8105 C   0  0  0  0  0
    9.3808    4.4742    1.7542 C   0  0  0  0  0
    8.3568    5.4698    1.2374 C   0  0  0  0  0
    9.0988    6.7118    1.2367 O   0  0  0  0  0
   10.1525    6.6259    2.1158 C   0  0  0  0  0
   10.9537    7.5205    2.3269 O   0  0  0  0  0
    7.0941    5.6511    2.0694 C   0  0  0  0  0
    7.6679    0.6761   -4.9755 H   0  0  0  0  0
    7.3873    1.8639   -3.6903 H   0  0  0  0  0
    6.0220    0.9839   -4.3947 H   0  0  0  0  0
    8.3054   -0.2845   -2.7788 H   0  0  0  0  0
    6.9623   -1.1753   -3.4790 H   0  0  0  0  0
    4.6764   -0.9796   -2.4960 H   0  0  0  0  0
    3.3985   -0.4742   -0.4236 H   0  0  0  0  0
    4.4751    0.8497    1.3783 H   0  0  0  0  0
    6.4185    2.0407    2.2325 H   0  0  0  0  0
    8.8265    2.1079    0.3286 H   0  0  0  0  0
    8.2896    3.2547    3.1647 H   0  0  0  0  0
   10.8700    2.1554    1.9274 H   0  0  0  0  0
    9.2591    1.1799    4.3379 H   0  0  0  0  0
    9.3733    0.3632    2.7811 H   0  0  0  0  0
   10.9098   -0.6293    4.4518 H   0  0  0  0  0
   11.7634   -0.0044    3.0439 H   0  0  0  0  0
   11.5318    1.3200    5.7856 H   0  0  0  0  0
   12.9834    0.6343    5.0613 H   0  0  0  0  0
   12.9318    3.1214    4.9069 H   0  0  0  0  0
   13.0083    2.3611    3.3185 H   0  0  0  0  0
   10.4820    3.3992    4.6918 H   0  0  0  0  0
   11.9286    5.2421    3.9346 H   0  0  0  0  0
   12.0642    4.5415    2.3276 H   0  0  0  0  0
    9.4745    5.4319    3.7072 H   0  0  0  0  0
   10.0871    4.3024    0.9234 H   0  0  0  0  0
    8.0827    5.2400    0.2018 H   0  0  0  0  0
    7.3188    5.9444    3.0995 H   0  0  0  0  0
    6.4883    4.7423    2.0892 H   0  0  0  0  0
    6.4848    6.4588    1.6492 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 19 23  1  0  0  0
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 20 21  1  0  0  0
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 21 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL195909

>  <PubChem CID>
44403839

>  <Formula>
C22H29NO2

>  <Molecular Weight>
339.479000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=CC=CC(=N1)C=CC2C3CCCCC3CC4C2C(OC4=O)C

>  <Isomeric SMILES>
CCC1=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/C22H29NO2/c1-3-16-8-6-9-17(23-16)11-12-19-18-10-5-4-7-15(18)13-20-21(19)14(2)25-22(20)24/h6,8-9,11-12,14-15,18-21H,3-5,7,10,13H2,1-2H3/b12-11+/t14-,15+,18-,19+,20-,21+/m0/s1

>  <InChI Key>
BIPJMTJKFWKTPB-JNUOBGGJSA-N

