
 CHEMBL199101

 58 62  0  0  0  0  0  0  0  0999 V2000
    0.8863   -0.6866   -0.5480 C   0  0  0  0  0
    1.7895    0.4775   -0.1740 C   0  0  0  0  0
    3.2684    0.1209   -0.2073 C   0  0  0  0  0
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    4.5104    2.2195    0.5877 C   0  0  0  0  0
    5.4500    1.3732    1.4676 C   0  0  0  0  0
    6.9173    1.8132    1.3725 C   0  0  0  0  0
    7.7883    1.0120    2.3440 C   0  0  0  0  0
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    6.1608   -0.9343    2.2008 C   0  0  0  0  0
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    3.8702   -0.5914    1.0325 C   0  0  0  0  0
    3.1017   -0.3913    2.3196 C   0  0  0  0  0
    2.5463   -1.3850    3.0349 C   0  0  0  0  0
    1.8338   -1.1765    4.3057 C   0  0  0  0  0
    1.8195    0.0746    4.8147 N   0  0  0  0  0
    1.1761    0.2625    5.9949 C   0  0  0  0  0
    0.5135   -0.7288    6.7204 C   0  0  0  0  0
    0.5495   -2.0098    6.1549 C   0  0  0  0  0
    1.2154   -2.2411    4.9476 C   0  0  0  0  0
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   -0.8897    0.7558    8.1912 C   0  0  0  0  0
   -1.5461    1.0244    9.3968 C   0  0  0  0  0
   -1.5075    0.0895   10.4208 C   0  0  0  0  0
   -0.8210   -1.1052   10.2638 C   0  0  0  0  0
   -0.1584   -1.3680    9.0604 C   0  0  0  0  0
   -2.1407    0.3431   11.5731 F   0  0  0  0  0
    2.8228    2.1871   -1.2779 C   0  0  0  0  0
    2.9499    3.2374   -1.8886 O   0  0  0  0  0
    1.6425    1.5186   -1.1456 O   0  0  0  0  0
   -0.1603   -0.3642   -0.5651 H   0  0  0  0  0
    0.9852   -1.5159    0.1581 H   0  0  0  0  0
    1.1128   -1.0535   -1.5555 H   0  0  0  0  0
    1.4673    0.8984    0.7838 H   0  0  0  0  0
    3.4359   -0.5486   -1.0659 H   0  0  0  0  0
    4.7216    1.2503   -1.3291 H   0  0  0  0  0
    5.0168    3.1240    0.2277 H   0  0  0  0  0
    3.6842    2.5871    1.2124 H   0  0  0  0  0
    5.1477    1.5531    2.5095 H   0  0  0  0  0
    7.0071    2.8800    1.6090 H   0  0  0  0  0
    7.2853    1.6785    0.3480 H   0  0  0  0  0
    7.5198    1.2822    3.3731 H   0  0  0  0  0
    8.8398    1.2886    2.2085 H   0  0  0  0  0
    8.1849   -1.0216    2.9529 H   0  0  0  0  0
    8.0720   -0.7969    1.2104 H   0  0  0  0  0
    5.7618   -0.7828    3.2108 H   0  0  0  0  0
    6.0983   -2.0075    1.9862 H   0  0  0  0  0
    5.8224   -0.3341    0.1947 H   0  0  0  0  0
    3.8690   -1.6676    0.8067 H   0  0  0  0  0
    3.0128    0.6285    2.6932 H   0  0  0  0  0
    2.6207   -2.4119    2.6902 H   0  0  0  0  0
    1.2260    1.2870    6.3566 H   0  0  0  0  0
    0.0488   -2.8450    6.6393 H   0  0  0  0  0
    1.2361   -3.2404    4.5259 H   0  0  0  0  0
   -0.9548    1.4983    7.3980 H   0  0  0  0  0
   -2.0894    1.9536    9.5374 H   0  0  0  0  0
   -0.8007   -1.8239   11.0766 H   0  0  0  0  0
    0.3888   -2.3047    8.9703 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 30  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 35  1  0  0  0
  4 28  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
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 10 47  1  0  0  0
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 11 48  1  0  0  0
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 28 30  1  0  0  0
 28 29  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL199101

>  <PubChem CID>
11682882

>  <Formula>
C26H28FNO2

>  <Molecular Weight>
405.513000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1C2C(CC3CCCCC3C2C=CC4=NC=C(C=C4)C5=CC=C(C=C5)F)C(=O)O1

>  <Isomeric SMILES>
C[C@@H]1[C@@H]2[C@@H](C[C@@H]3CCCC[C@H]3[C@@H]2/C=C/C4=NC=C(C=C4)C5=CC=C(C=C5)F)C(=O)O1

>  <InChI Std. ID>
InChI=1S/C26H28FNO2/c1-16-25-23(22-5-3-2-4-18(22)14-24(25)26(29)30-16)13-12-21-11-8-19(15-28-21)17-6-9-20(27)10-7-17/h6-13,15-16,18,22-25H,2-5,14H2,1H3/b13-12+/t16-,18+,22-,23+,24-,25+/m1/s1

>  <InChI Key>
BIMJRYUDZHNDRO-NWLSSWCYSA-N

