
 BDBM86519

 52 56  0  0  0  0  0  0  0  0999 V2000
    3.6799    0.6777    3.5549 C   0  0  0  0  0
    4.0507    1.3546    2.2703 C   0  0  0  0  0
    3.3278    1.4071    1.2855 O   0  0  0  0  0
    5.3023    1.8758    2.3640 O   0  0  0  0  0
    5.8032    2.5561    1.1890 C   0  0  0  0  0
    5.2481    3.9966    1.1726 C   0  0  0  0  0
    5.8615    4.9273    0.1107 C   0  0  0  0  0
    6.9698    4.2367   -0.6822 C   0  0  0  0  0
    7.8122    5.1173   -1.6495 C   0  0  0  0  0
    8.7730    4.2061   -2.5180 C   0  0  0  0  0
    9.1522    2.8840   -1.8809 C   0  0  0  0  0
    8.6996    2.6026   -0.5981 C   0  0  0  0  0
    7.9595    3.5504    0.2658 C   0  0  0  0  0
    7.3415    2.5676    1.2762 C   0  0  0  0  0
    7.8978    1.2276    1.0504 O   0  0  0  0  0
    8.6666    1.3280   -0.0803 C   0  0  0  0  0
    9.2599    0.2919   -0.7732 C   0  0  0  0  0
    9.8438    0.5604   -2.0214 C   0  0  0  0  0
    9.7802    1.8519   -2.5788 C   0  0  0  0  0
    9.0973   -1.0150   -0.2940 O   0  0  0  0  0
   10.1789   -1.8847   -0.3636 C   0  0  0  0  0
   11.3348   -1.6020   -0.6484 O   0  0  0  0  0
    9.7124   -3.2651   -0.0094 C   0  0  0  0  0
    8.8791    4.5599    0.9835 C   0  0  0  0  0
    9.4990    5.6041    0.0521 C   0  0  0  0  0
    8.4964    6.1629   -0.8584 N   0  0  0  0  0
    9.0672    7.2190   -1.6913 C   0  0  0  0  0
    2.5976    0.5226    3.5825 H   0  0  0  0  0
    3.9485    1.3110    4.4049 H   0  0  0  0  0
    4.1870   -0.2873    3.6236 H   0  0  0  0  0
    5.4957    2.0000    0.2941 H   0  0  0  0  0
    5.3959    4.4461    2.1641 H   0  0  0  0  0
    4.1592    3.9715    1.0424 H   0  0  0  0  0
    6.2265    5.8350    0.6049 H   0  0  0  0  0
    5.0767    5.2588   -0.5804 H   0  0  0  0  0
    6.4570    3.4889   -1.3099 H   0  0  0  0  0
    7.1159    5.6176   -2.3358 H   0  0  0  0  0
    8.2278    3.9684   -3.4417 H   0  0  0  0  0
    9.6793    4.7388   -2.8222 H   0  0  0  0  0
    7.6290    2.8229    2.3053 H   0  0  0  0  0
   10.2938   -0.2393   -2.6041 H   0  0  0  0  0
   10.1641    2.0174   -3.5825 H   0  0  0  0  0
   10.4426   -3.9957   -0.3710 H   0  0  0  0  0
    8.7606   -3.4776   -0.5059 H   0  0  0  0  0
    9.6064   -3.3577    1.0732 H   0  0  0  0  0
    8.2957    5.0895    1.7492 H   0  0  0  0  0
    9.6866    4.0405    1.5161 H   0  0  0  0  0
    9.9177    6.4044    0.6755 H   0  0  0  0  0
   10.3436    5.1679   -0.4949 H   0  0  0  0  0
    9.4277    8.0420   -1.0641 H   0  0  0  0  0
    8.3049    7.6452   -2.3528 H   0  0  0  0  0
    9.9038    6.8741   -2.3068 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 26  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
BDBM86519

>  <PubChem CID>
9929347

>  <Formula>
C21H25NO5

>  <Molecular Weight>
371.433000

>  <IUPAC Name>
(9-acetyloxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl) acetate

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)OC1CCC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C

>  <Isomeric SMILES>
CC(=O)OC1CCC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C

>  <InChI Std. ID>
InChI=1S/C21H25NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4,6,14-15,17,20H,5,7-10H2,1-3H3

>  <InChI Key>
NCXVKLDKUADJPV-UHFFFAOYSA-N

