5362456
  -OEChem-04162416312D

 41 45  0     1  0  0  0  0  0999 V2000
    2.2314   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606   -1.2733    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6897   -0.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133   -1.2733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3370   -0.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.2733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2392   -0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918   -0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -2.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -2.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -1.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -1.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -1.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -2.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -2.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    0.0456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    0.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    0.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -3.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -3.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879   -2.4278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957   -1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    1.8899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 41  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  1  0  0  0
  6 12  1  0  0  0  0
  6 22  1  6  0  0  0
  7 11  1  0  0  0  0
  7 23  1  1  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362456

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAWAEjxAAAAHgAACAAADzzhmAYyBoMABgCAAiBCAAACCAAgIAAIiAAOiIgNJiKGsRuGeCOkwBGLuAew8PcPoAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,4aR,7aS,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,4aR,7aS,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,4<I>a</I><I>R</I>,7<I>a</I><I>S</I>,12<I>b</I><I>S</I>)-3-methyl-2,4,4<I>a</I>,5,6,7,7<I>a</I>,13-octahydro-1<I>H</I>-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

> <PUBCHEM_IUPAC_NAME>
(4R,4aR,7aS,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,4aR,7aS,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,4aR,7aS,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LNNWVNGFPYWNQE-GMIGKAJZSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
271.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
271.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3CCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3CCC4

> <PUBCHEM_CACTVS_TPSA>
32.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  18  8
16  19  8
18  20  8
19  20  8
4  8  5
5  21  5
6  22  6
7  23  5
9  15  8
9  16  8

$$$$