
 CHEMBL219282

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.0891   -0.2565   -1.6365 C   0  0  0  0  0
    2.1098    0.7976   -1.2385 C   0  0  0  0  0
    3.4806    0.2104   -0.9375 C   0  0  0  0  0
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    2.0091   -0.4451    2.3440 C   0  0  0  0  0
    1.1967    0.1692    3.4091 C   0  0  0  0  0
    1.2881    1.5076    3.5667 N   0  0  0  0  0
    0.5626    2.0696    4.5697 C   0  0  0  0  0
   -0.2609    1.3739    5.4554 C   0  0  0  0  0
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   -2.9966    2.2812    7.9523 C   0  0  0  0  0
   -2.3859    3.3237    8.6527 C   0  0  0  0  0
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   -0.4036    3.0870    7.2887 C   0  0  0  0  0
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    3.6118    2.1322   -2.3229 C   0  0  0  0  0
    4.0269    3.0515   -3.0104 O   0  0  0  0  0
    2.3227    1.6882   -2.3392 O   0  0  0  0  0
    0.1360    0.2162   -1.8964 H   0  0  0  0  0
    0.9163   -0.9727   -0.8282 H   0  0  0  0  0
    1.4154   -0.8040   -2.5282 H   0  0  0  0  0
    1.7079    1.4049   -0.4213 H   0  0  0  0  0
    3.6552   -0.6193   -1.6412 H   0  0  0  0  0
    5.2657    0.8689   -1.9468 H   0  0  0  0  0
    5.7434    2.8684   -0.6171 H   0  0  0  0  0
    4.2118    2.7591    0.2024 H   0  0  0  0  0
    5.2529    1.6975    1.8381 H   0  0  0  0  0
    7.4440    2.4542    1.0843 H   0  0  0  0  0
    7.5977    1.0560    0.0102 H   0  0  0  0  0
    8.8478    0.5629    2.0135 H   0  0  0  0  0
    7.5527   -1.3479    3.0865 H   0  0  0  0  0
    7.6940   -1.4248    1.3268 H   0  0  0  0  0
    5.2444   -0.5683    2.9411 H   0  0  0  0  0
    5.4310   -2.0196    1.9606 H   0  0  0  0  0
    5.7719   -0.6474   -0.0600 H   0  0  0  0  0
    3.4972   -1.4355    0.4354 H   0  0  0  0  0
    2.9409    1.3220    1.7234 H   0  0  0  0  0
    1.9039   -1.5186    2.2193 H   0  0  0  0  0
    0.6712    3.1492    4.6333 H   0  0  0  0  0
   -0.9428   -0.6339    5.8981 H   0  0  0  0  0
    0.3284   -1.6915    4.0797 H   0  0  0  0  0
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   -0.6170    4.5280    8.8790 H   0  0  0  0  0
    0.6141    3.4104    7.0780 H   0  0  0  0  0
   -4.5263    0.7833    8.1266 H   0  0  0  0  0
   -5.1121    2.4005    7.6591 H   0  0  0  0  0
   -4.6269    2.0594    9.3378 H   0  0  0  0  0
    6.5277    1.1888    3.5251 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 31  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 36  1  0  0  0
  4 29  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 28  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
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 22 55  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
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 26 58  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 27 61  1  0  0  0
 28 62  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL219282

>  <PubChem CID>
44418844

>  <Formula>
C27H31NO3

>  <Molecular Weight>
417.549000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1C2C(CC3CC(CCC3C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)C)O)C(=O)O1

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

>  <InChI Std. ID>
InChI=1S/C27H31NO3/c1-16-4-3-5-18(12-16)19-6-7-21(28-15-19)8-10-24-23-11-9-22(29)13-20(23)14-25-26(24)17(2)31-27(25)30/h3-8,10,12,15,17,20,22-26,29H,9,11,13-14H2,1-2H3/b10-8+/t17-,20+,22-,23-,24+,25-,26+/m1/s1

>  <InChI Key>
BXKJXBVYRJWKOJ-XDSVWOTKSA-N

