
 CHEMBL198175

 62 66  0  0  0  0  0  0  0  0999 V2000
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    6.7825    2.8141    2.0040 H   0  0  0  0  0
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    8.6281    1.2091    2.5192 H   0  0  0  0  0
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    5.5676   -1.0394    3.0953 H   0  0  0  0  0
    6.0062   -2.1027    1.7576 H   0  0  0  0  0
    5.7712   -0.2367    0.1596 H   0  0  0  0  0
    3.8525   -1.6744    0.4730 H   0  0  0  0  0
    2.8229    0.2588    2.6564 H   0  0  0  0  0
    2.4351   -2.7192    1.9932 H   0  0  0  0  0
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   -4.5612   -5.2068    9.8174 H   0  0  0  0  0
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  2  3  1  0  0  0
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  4 29  1  0  0  0
  4  5  1  0  0  0
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  5  6  1  0  0  0
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  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
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 29 30  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL198175

>  <PubChem CID>
11611425

>  <Formula>
C27H31NO3

>  <Molecular Weight>
417.549000

>  <IUPAC Name>
(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(4-methoxyphenyl)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>
6.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

>  <InChI Std. ID>
InChI=1S/C27H31NO3/c1-17-26-24(23-6-4-3-5-19(23)15-25(26)27(29)31-17)14-11-21-10-7-20(16-28-21)18-8-12-22(30-2)13-9-18/h7-14,16-17,19,23-26H,3-6,15H2,1-2H3/b14-11+/t17-,19+,23-,24+,25-,26+/m1/s1

>  <InChI Key>
BHDWIWHASKLYGV-AAWXZMRRSA-N

