
 CHEMBL319589

 62 67  0  0  0  0  0  0  0  0999 V2000
    1.5049    2.0878    1.1603 C   0  0  0  0  0
    1.4036    3.5771    1.3515 C   0  0  0  0  0
    0.7652    4.1047    2.4104 C   0  0  0  0  0
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    3.9290    4.8480   -1.1588 C   0  0  0  0  0
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    6.2938    4.5890   -0.2030 C   0  0  0  0  0
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    8.5577    2.5525   -1.8856 O   0  0  0  0  0
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    5.5145   -2.4655    0.4356 C   0  0  0  0  0
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    6.5260   -1.8650    2.5450 C   0  0  0  0  0
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    5.7540    2.2843    0.5348 C   0  0  0  0  0
    5.7279    3.7794    0.9536 C   0  0  0  0  0
    4.3198    4.4107    1.2365 C   0  0  0  0  0
    4.4620    5.9413    1.6665 C   0  0  0  0  0
    5.5804    6.7057    0.9879 C   0  0  0  0  0
    6.4361    6.0129    0.1563 C   0  0  0  0  0
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    7.8798    7.8529   -0.2959 C   0  0  0  0  0
    7.0276    8.6077    0.5394 C   0  0  0  0  0
    5.8952    8.0439    1.1831 C   0  0  0  0  0
    8.9364    8.5324   -0.8232 O   0  0  0  0  0
    9.4911    7.9761   -2.0109 C   0  0  0  0  0
    8.2758    5.5033   -1.0920 O   0  0  0  0  0
    6.5482    3.8500    2.1381 O   0  0  0  0  0
    1.0802    1.7985    0.1938 H   0  0  0  0  0
    0.9638    1.5380    1.9378 H   0  0  0  0  0
    2.5487    1.7607    1.1947 H   0  0  0  0  0
    0.3109    3.4753    3.1700 H   0  0  0  0  0
    0.6759    5.1782    2.5457 H   0  0  0  0  0
    1.8553    5.5081    0.4877 H   0  0  0  0  0
    1.4716    4.2326   -0.6458 H   0  0  0  0  0
    3.8018    5.9347   -1.0812 H   0  0  0  0  0
    3.3281    4.5307   -2.0205 H   0  0  0  0  0
    5.4311    3.5014   -1.9035 H   0  0  0  0  0
    5.7521    5.1804   -2.2601 H   0  0  0  0  0
    8.3456    4.2900    0.5195 H   0  0  0  0  0
    8.5377    0.3860   -0.5796 H   0  0  0  0  0
    5.9792   -1.1930   -1.2335 H   0  0  0  0  0
    4.8800   -3.1245   -0.1512 H   0  0  0  0  0
    5.2266   -3.5619    2.2671 H   0  0  0  0  0
    6.6777   -2.0570    3.6040 H   0  0  0  0  0
    7.7825   -0.1188    2.5331 H   0  0  0  0  0
    4.9519    2.0543   -0.1756 H   0  0  0  0  0
    5.5642    1.6768    1.4278 H   0  0  0  0  0
    3.9043    3.8815    2.1029 H   0  0  0  0  0
    3.5181    6.4766    1.5243 H   0  0  0  0  0
    4.6694    5.9574    2.7447 H   0  0  0  0  0
    7.2539    9.6606    0.7024 H   0  0  0  0  0
    5.2873    8.6698    1.8323 H   0  0  0  0  0
   10.1704    8.7212   -2.4372 H   0  0  0  0  0
    8.7159    7.7714   -2.7577 H   0  0  0  0  0
   10.0823    7.0827   -1.7911 H   0  0  0  0  0
    6.6641    4.7797    2.4033 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 22  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 21  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 32  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
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 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL319589

>  <PubChem CID>
44329727

>  <Formula>
C28H29NO4

>  <Molecular Weight>
443.543000

>  <IUPAC Name>
(4aS,6E,7aR)-6-benzylidene-4a-hydroxy-9-methoxy-3-(2-methylprop-2-enyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one

>  <XlogP>
5.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=C)CN1CCC23C4C(=O)C(=CC5=CC=CC=C5)CC2(C1CC6=C3C(=C(C=C6)OC)O4)O

>  <Isomeric SMILES>
CC(=C)CN1CCC23[C@@H]4C(=O)/C(=C/C5=CC=CC=C5)/C[C@]2(C1CC6=C3C(=C(C=C6)OC)O4)O

>  <InChI Std. ID>
InChI=1S/C28H29NO4/c1-17(2)16-29-12-11-27-23-19-9-10-21(32-3)25(23)33-26(27)24(30)20(13-18-7-5-4-6-8-18)15-28(27,31)22(29)14-19/h4-10,13,22,26,31H,1,11-12,14-16H2,2-3H3/b20-13+/t22?,26-,27?,28+/m0/s1

>  <InChI Key>
AGJZWNFWABFJAS-PASJRWPISA-N

