
 BDBM85393

 61 66  0  0  0  0  0  0  0  0999 V2000
    1.3538   -1.0750   -1.5794 C   0  0  0  0  0
    1.9402    0.2414   -1.8322 N   0  0  0  0  0
    3.3464    0.1262   -2.1929 C   0  0  0  0  0
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    5.7083    2.3906    0.2697 C   0  0  0  0  0
    6.9265    2.3764    0.1159 O   0  0  0  0  0
    5.0111    1.5294    1.3350 C   0  0  0  0  0
    3.6845    0.8723    0.8745 C   0  0  0  0  0
    2.7798    1.8349    0.0509 C   0  0  0  0  0
    1.5816    1.2183   -0.7789 C   0  0  0  0  0
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    1.6221    3.4982   -2.0753 C   0  0  0  0  0
    2.9693    3.5056   -1.7802 C   0  0  0  0  0
    3.8715    4.5104   -2.1088 C   0  0  0  0  0
    3.4394    5.5808   -2.8578 C   0  0  0  0  0
    2.0675    5.6132   -3.1894 C   0  0  0  0  0
    1.1641    4.5915   -2.7987 C   0  0  0  0  0
    4.1690    6.6471   -3.2902 O   0  0  0  0  0
    5.5805    6.4657   -3.3158 C   0  0  0  0  0
    5.1183    4.2429   -1.5541 O   0  0  0  0  0
    2.2606    2.8772    0.9941 N   0  0  0  0  0
    1.3524    2.6075    1.9919 C   0  0  0  0  0
    0.9254    1.4965    2.2728 O   0  0  0  0  0
    0.8939    3.8363    2.6786 C   0  0  0  0  0
   -0.3728    3.9111    3.1126 C   0  0  0  0  0
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   -2.1800    5.5599    3.4929 C   0  0  0  0  0
   -2.7394    6.6310    4.1974 C   0  0  0  0  0
   -2.0364    7.2090    5.2519 C   0  0  0  0  0
   -0.7788    6.7275    5.6064 C   0  0  0  0  0
   -0.2191    5.6586    4.8997 C   0  0  0  0  0
   -2.7302    8.5157    6.1294 Cl  0  0  0  0  0
    1.7519   -1.5258   -0.6630 H   0  0  0  0  0
    1.5524   -1.7571   -2.4136 H   0  0  0  0  0
    0.2646   -1.0036   -1.4866 H   0  0  0  0  0
    3.4120   -0.2468   -3.2236 H   0  0  0  0  0
    3.8420   -0.6462   -1.5931 H   0  0  0  0  0
    5.2071    1.1157   -1.9010 H   0  0  0  0  0
    4.2009    1.8656   -3.1070 H   0  0  0  0  0
    4.4271    4.0072    0.3167 H   0  0  0  0  0
    4.8237    2.1766    2.1995 H   0  0  0  0  0
    5.7060    0.7446    1.6542 H   0  0  0  0  0
    3.9443   -0.0239    0.3117 H   0  0  0  0  0
    3.1592    0.4962    1.7593 H   0  0  0  0  0
    0.8725    0.7492   -0.0862 H   0  0  0  0  0
    0.1537    1.9534   -2.3227 H   0  0  0  0  0
    0.0763    2.8193   -0.7927 H   0  0  0  0  0
    1.6871    6.4570   -3.7636 H   0  0  0  0  0
    0.1144    4.6756   -3.0702 H   0  0  0  0  0
    6.0112    7.3065   -3.8687 H   0  0  0  0  0
    5.8596    5.5473   -3.8439 H   0  0  0  0  0
    5.9970    6.4904   -2.3045 H   0  0  0  0  0
    2.2889    3.8451    0.6874 H   0  0  0  0  0
    1.6104    4.6362    2.8176 H   0  0  0  0  0
   -1.0696    3.0948    2.9292 H   0  0  0  0  0
   -2.7446    5.1136    2.6767 H   0  0  0  0  0
   -3.7233    7.0023    3.9231 H   0  0  0  0  0
   -0.2340    7.1688    6.4369 H   0  0  0  0  0
    0.7521    5.2783    5.2081 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6 22  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
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 32 33  2  0  0  0
 32 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
BDBM85393

>  <PubChem CID>
57340105

>  <Formula>
C27H27ClN2O4

>  <Molecular Weight>
478.973000

>  <IUPAC Name>
(Z)-N-[(7aR)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-yl]-3-(4-chlorophenyl)prop-2-enamide

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)NC(=O)C=CC6=CC=C(C=C6)Cl

>  <Isomeric SMILES>
CN1CCC23[C@@H]4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)NC(=O)/C=C\C6=CC=C(C=C6)Cl

>  <InChI Std. ID>
InChI=1S/C27H27ClN2O4/c1-30-14-13-26-23-17-6-9-20(33-2)24(23)34-25(26)19(31)11-12-27(26,21(30)15-17)29-22(32)10-5-16-3-7-18(28)8-4-16/h3-10,21,25H,11-15H2,1-2H3,(H,29,32)/b10-5-/t21?,25-,26?,27?/m0/s1

>  <InChI Key>
LCRBGGVXFPUISF-SCAQGMLASA-N

