
 codeine

 43 47  0  0  0  0  0  0  0  0999 V2000
    0.4237    0.0849   -1.1968 C   0  0  0  0  0
    1.1958    1.2420   -0.7513 N   0  0  0  0  0
    2.6314    1.0282   -0.9408 C   0  0  0  0  0
    3.4827    2.2208   -0.4716 C   0  0  0  0  0
    2.9851    2.8260    0.8660 C   0  0  0  0  0
    2.0542    1.8335    1.5694 C   0  0  0  0  0
    0.8132    1.6695    0.6235 C   0  0  0  0  0
    0.0082    3.0029    0.4775 C   0  0  0  0  0
    0.8864    4.2179    0.3303 C   0  0  0  0  0
    2.2400    4.0937    0.5788 C   0  0  0  0  0
    3.0860    5.1821    0.6798 C   0  0  0  0  0
    2.6401    6.4661    0.4249 C   0  0  0  0  0
    1.2825    6.6136    0.0998 C   0  0  0  0  0
    0.4080    5.5022    0.0733 C   0  0  0  0  0
    3.5544    7.4710    0.5456 O   0  0  0  0  0
    3.0933    8.7930    0.3071 C   0  0  0  0  0
    4.3373    4.8118    1.1224 O   0  0  0  0  0
    4.1155    3.4673    1.6923 C   0  0  0  0  0
    3.8119    3.6222    3.2131 C   0  0  0  0  0
    2.5304    3.0149    3.7143 C   0  0  0  0  0
    1.7291    2.2215    2.9888 C   0  0  0  0  0
    4.8686    3.0039    3.9578 O   0  0  0  0  0
    0.6334   -0.8039   -0.5912 H   0  0  0  0  0
    0.6469   -0.1501   -2.2432 H   0  0  0  0  0
   -0.6503    0.2944   -1.1451 H   0  0  0  0  0
    2.8452    0.8578   -2.0034 H   0  0  0  0  0
    2.9575    0.1208   -0.4147 H   0  0  0  0  0
    4.5109    1.8546   -0.3587 H   0  0  0  0  0
    3.5117    2.9758   -1.2684 H   0  0  0  0  0
    2.5518    0.8571    1.6609 H   0  0  0  0  0
    0.1435    0.9228    1.0724 H   0  0  0  0  0
   -0.6881    2.9412   -0.3683 H   0  0  0  0  0
   -0.6003    3.1389    1.3810 H   0  0  0  0  0
    0.8557    7.5896   -0.1085 H   0  0  0  0  0
   -0.6483    5.6609   -0.1313 H   0  0  0  0  0
    3.9400    9.4727    0.4432 H   0  0  0  0  0
    2.3200    9.0777    1.0285 H   0  0  0  0  0
    2.7360    8.9080   -0.7216 H   0  0  0  0  0
    5.0567    2.9190    1.5638 H   0  0  0  0  0
    3.8204    4.6855    3.4821 H   0  0  0  0  0
    2.2532    3.2416    4.7408 H   0  0  0  0  0
    0.8375    1.7979    3.4445 H   0  0  0  0  0
    4.7512    3.2666    4.8859 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 21  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 20  1  0  0  0
 19 22  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
codeine

>  <PubChem CID>
5284371

>  <Formula>
C18H21NO3

>  <Molecular Weight>
299.370000

>  <IUPAC Name>
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol

>  <XlogP>
1.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)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)O

>  <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/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1

>  <InChI Key>
OROGSEYTTFOCAN-DNJOTXNNSA-N

