
 HYDROCODONE

 43 47  0  0  0  0  0  0  0  0999 V2000
    0.6033   -0.1184   -1.1862 C   0  0  0  0  0
    1.3327    1.0823   -0.7869 N   0  0  0  0  0
    2.7614    0.9588   -1.0697 C   0  0  0  0  0
    3.5589    2.2096   -0.6633 C   0  0  0  0  0
    3.1108    2.7930    0.7019 C   0  0  0  0  0
    2.2787    1.7542    1.4565 C   0  0  0  0  0
    0.9983    1.5044    0.5974 C   0  0  0  0  0
    0.1078    2.7856    0.4741 C   0  0  0  0  0
    0.9052    4.0517    0.2908 C   0  0  0  0  0
    2.2757    4.0104    0.4685 C   0  0  0  0  0
    3.0622    5.1470    0.5225 C   0  0  0  0  0
    2.5277    6.4005    0.2904 C   0  0  0  0  0
    1.1475    6.4662    0.0421 C   0  0  0  0  0
    0.3392    5.3053    0.0629 C   0  0  0  0  0
    3.3886    7.4562    0.3401 O   0  0  0  0  0
    2.8219    8.7545    0.2437 C   0  0  0  0  0
    4.3590    4.8495    0.8823 O   0  0  0  0  0
    4.2540    3.5096    1.4404 C   0  0  0  0  0
    4.0640    3.5787    2.9676 C   0  0  0  0  0
    4.6074    4.4384    3.6648 O   0  0  0  0  0
    3.3098    2.4445    3.6274 C   0  0  0  0  0
    1.9991    2.1625    2.9073 C   0  0  0  0  0
    0.8988   -0.9911   -0.5930 H   0  0  0  0  0
    0.7780   -0.3447   -2.2439 H   0  0  0  0  0
   -0.4765    0.0292   -1.0722 H   0  0  0  0  0
    2.9172    0.7933   -2.1431 H   0  0  0  0  0
    3.1799    0.0799   -0.5614 H   0  0  0  0  0
    4.6150    1.9147   -0.6179 H   0  0  0  0  0
    3.4835    2.9583   -1.4632 H   0  0  0  0  0
    2.8481    0.8155    1.5224 H   0  0  0  0  0
    0.4045    0.7259    1.0951 H   0  0  0  0  0
   -0.6134    2.6775   -0.3457 H   0  0  0  0  0
   -0.4762    2.8887    1.3977 H   0  0  0  0  0
    0.6550    7.4148   -0.1479 H   0  0  0  0  0
   -0.7339    5.4022   -0.0867 H   0  0  0  0  0
    3.6308    9.4829    0.3578 H   0  0  0  0  0
    2.0986    8.9329    1.0468 H   0  0  0  0  0
    2.3672    8.9137   -0.7395 H   0  0  0  0  0
    5.2102    2.9969    1.2813 H   0  0  0  0  0
    3.9570    1.5609    3.6373 H   0  0  0  0  0
    3.1000    2.7219    4.6664 H   0  0  0  0  0
    1.3565    3.0475    2.9663 H   0  0  0  0  0
    1.4676    1.3520    3.4198 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  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 22  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  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
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
HYDROCODONE

>  <PubChem CID>
5284569

>  <Formula>
C18H21NO3

>  <Molecular Weight>
299.370000

>  <IUPAC Name>
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4

>  <Isomeric SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4

>  <InChI Std. ID>
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1

>  <InChI Key>
LLPOLZWFYMWNKH-CMKMFDCUSA-N

