
 THEBAINE

 44 48  0  0  0  0  0  0  0  0999 V2000
   -0.1317    0.0538   -0.0639 C   0  0  0  0  0
    1.1593    0.6991   -0.2700 N   0  0  0  0  0
    1.1373    1.5778   -1.4576 C   0  0  0  0  0
    2.4818    2.3052   -1.7106 C   0  0  0  0  0
    3.0124    2.8932   -0.3918 C   0  0  0  0  0
    4.2699    3.7522   -0.3765 C   0  0  0  0  0
    5.4566    2.8755   -0.6847 C   0  0  0  0  0
    5.4617    1.6667   -0.0549 C   0  0  0  0  0
    4.3119    1.2055    0.7594 C   0  0  0  0  0
    3.0987    1.7655    0.5696 C   0  0  0  0  0
    1.6999    1.3432    0.9629 C   0  0  0  0  0
    0.8381    2.5546    1.5365 C   0  0  0  0  0
    1.0740    3.9004    0.8823 C   0  0  0  0  0
    2.1496    4.0113    0.0300 C   0  0  0  0  0
    2.6605    5.1988   -0.4986 C   0  0  0  0  0
    1.9809    6.3744   -0.2826 C   0  0  0  0  0
    0.8391    6.3002    0.5471 C   0  0  0  0  0
    0.3988    5.0858    1.1414 C   0  0  0  0  0
    2.3011    7.6208   -0.7290 O   0  0  0  0  0
    3.2191    7.6717   -1.8152 C   0  0  0  0  0
    3.9106    4.9649   -1.0917 O   0  0  0  0  0
    6.4142    3.4148   -1.5045 O   0  0  0  0  0
    7.5294    2.5903   -1.8207 C   0  0  0  0  0
   -0.0980   -0.6186    0.7999 H   0  0  0  0  0
   -0.3861   -0.5661   -0.9307 H   0  0  0  0  0
   -0.9453    0.7705    0.0848 H   0  0  0  0  0
    0.3314    2.3174   -1.3736 H   0  0  0  0  0
    0.9117    0.9765   -2.3470 H   0  0  0  0  0
    3.2001    1.5861   -2.1270 H   0  0  0  0  0
    2.3342    3.0750   -2.4787 H   0  0  0  0  0
    4.5129    4.1109    0.6461 H   0  0  0  0  0
    6.2778    0.9595   -0.1573 H   0  0  0  0  0
    4.4377    0.3107    1.3609 H   0  0  0  0  0
    1.7634    0.5745    1.7440 H   0  0  0  0  0
   -0.2300    2.3174    1.5082 H   0  0  0  0  0
    1.1084    2.6668    2.5951 H   0  0  0  0  0
    0.2922    7.2165    0.7651 H   0  0  0  0  0
   -0.4559    5.1021    1.8129 H   0  0  0  0  0
    3.2299    8.7001   -2.1905 H   0  0  0  0  0
    2.9027    7.0246   -2.6406 H   0  0  0  0  0
    4.2340    7.4335   -1.4839 H   0  0  0  0  0
    8.1010    2.3414   -0.9208 H   0  0  0  0  0
    8.1851    3.1527   -2.4916 H   0  0  0  0  0
    7.2089    1.6830   -2.3431 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
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  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
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  6  7  1  0  0  0
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  7 22  1  0  0  0
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M  END

>  <Chemical Name>
THEBAINE

>  <PubChem CID>
5324289

>  <Formula>
C19H21NO3

>  <Molecular Weight>
311.381000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC

>  <Isomeric SMILES>
CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC

>  <InChI Std. ID>
InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1

>  <InChI Key>
FQXXSQDCDRQNQE-VMDGZTHMSA-N

