
 CHEMBL2437062

 62 67  0  0  0  0  0  0  0  0999 V2000
   -1.1955    3.3623   -2.5109 C   0  0  0  0  0
   -0.1891    3.9916   -1.6593 N   0  0  0  0  0
    1.0956    3.3001   -1.7550 C   0  0  0  0  0
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   -0.8897    5.7317   -0.0778 C   0  0  0  0  0
    0.3630    6.4653    0.3236 C   0  0  0  0  0
    1.4844    5.7371    0.6872 C   0  0  0  0  0
    2.5934    6.3071    1.2898 C   0  0  0  0  0
    2.6824    7.6786    1.4448 C   0  0  0  0  0
    1.5880    8.4456    1.0087 C   0  0  0  0  0
    0.4289    7.8484    0.4749 C   0  0  0  0  0
    3.6971    8.4043    1.9974 O   0  0  0  0  0
    4.7984    7.6747    2.5233 C   0  0  0  0  0
    3.4800    5.3471    1.7124 O   0  0  0  0  0
    2.7199    4.0902    1.6647 C   0  0  0  0  0
    2.1729    3.7491    3.0885 C   0  0  0  0  0
    0.6737    3.8205    3.2496 C   0  0  0  0  0
   -0.1938    3.7281    2.2301 C   0  0  0  0  0
    2.5018    2.3768    3.4633 N   0  0  0  0  0
    3.7033    2.0414    4.0294 C   0  0  0  0  0
    4.5943    2.8343    4.2988 O   0  0  0  0  0
    3.8101    0.5873    4.3032 C   0  0  0  0  0
    4.6954    0.1400    5.2082 C   0  0  0  0  0
    4.8460   -1.2781    5.5590 C   0  0  0  0  0
    5.0528   -1.6269    6.9004 C   0  0  0  0  0
    5.2166   -2.9751    7.2546 C   0  0  0  0  0
    5.1874   -3.9798    6.2805 C   0  0  0  0  0
    4.9991   -3.6312    4.9440 C   0  0  0  0  0
    4.8348   -2.2892    4.5867 C   0  0  0  0  0
    5.4195   -3.3363    8.6635 N   0  0  0  0  0
    5.5634   -4.5377    8.9346 O   0  0  0  0  0
    5.4314   -2.4223    9.4981 O   0  0  0  0  0
   -1.4304    2.3440   -2.1802 H   0  0  0  0  0
   -0.8510    3.3167   -3.5499 H   0  0  0  0  0
   -2.1213    3.9483   -2.5131 H   0  0  0  0  0
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    2.5981    4.7958   -1.3381 H   0  0  0  0  0
    0.3534    2.5034    0.6353 H   0  0  0  0  0
   -1.6645    3.7131   -0.1540 H   0  0  0  0  0
   -1.3123    6.1820   -0.9849 H   0  0  0  0  0
   -1.6287    5.8785    0.7210 H   0  0  0  0  0
    1.6223    9.5276    1.1199 H   0  0  0  0  0
   -0.4172    8.4748    0.2031 H   0  0  0  0  0
    5.5099    8.3998    2.9308 H   0  0  0  0  0
    5.3161    7.1150    1.7380 H   0  0  0  0  0
    4.4858    7.0259    3.3480 H   0  0  0  0  0
    3.4486    3.3223    1.3762 H   0  0  0  0  0
    2.6345    4.4233    3.8208 H   0  0  0  0  0
    0.2994    3.9289    4.2654 H   0  0  0  0  0
   -1.2629    3.7431    2.4272 H   0  0  0  0  0
    1.8169    1.6591    3.2730 H   0  0  0  0  0
    3.1492   -0.0793    3.7658 H   0  0  0  0  0
    5.3213    0.8439    5.7547 H   0  0  0  0  0
    5.0763   -0.8490    7.6615 H   0  0  0  0  0
    5.3157   -5.0289    6.5429 H   0  0  0  0  0
    4.9874   -4.4024    4.1772 H   0  0  0  0  0
    4.7121   -2.0432    3.5338 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 17  1  0  0  0
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 15 16  1  0  0  0
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 19 20  1  0  0  0
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 23 25  1  0  0  0
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 27 28  2  0  0  0
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 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
M  CHG  2  33   1  35  -1
M  END

>  <Chemical Name>
CHEMBL2437062

>  <PubChem CID>
73351083

>  <Formula>
C27H27N3O5

>  <Molecular Weight>
473.529000

>  <IUPAC Name>
(E)-N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-3-(3-nitrophenyl)prop-2-enamide

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)NC(=O)C=CC6=CC(=CC=C6)[N+](=O)[O-]

>  <Isomeric SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@@H](C=C4)NC(=O)/C=C/C6=CC(=CC=C6)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C27H27N3O5/c1-29-13-12-27-19-8-9-20(28-23(31)11-6-16-4-3-5-18(14-16)30(32)33)26(27)35-25-22(34-2)10-7-17(24(25)27)15-21(19)29/h3-11,14,19-21,26H,12-13,15H2,1-2H3,(H,28,31)/b11-6+/t19-,20+,21+,26-,27-/m0/s1

>  <InChI Key>
BDSJWYGNIYCHQA-PWGNIBDOSA-N

