5284570
 OpenBabel05082101102D

 40 44  0  0  1  0  0  0  0  0999 V2000
    2.2314   -0.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -1.2611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -0.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133   -1.2611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3370   -0.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.2611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2392   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -1.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -1.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -1.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -2.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -2.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    0.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    0.7481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    0.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -3.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -3.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879   -2.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957   -1.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    1.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 40  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  1  0  0  0
  7 12  1  0  0  0  0
  7 23  1  6  0  0  0
  8 16  1  0  0  0  0
  8 24  1  1  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 20  2  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5284570

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
494

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAWAEjxAAAAHgAACAAADzzhmAYyBoMABgCIAqBSAAICCAAgIAAIiAFOiIgNJjKGsR+GeCOkwBGLuAe4/fffoAABAAAYQADQAAaAADSAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
WVLOADHCBXTIJK-YNHQPCIGSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
285.136493

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H19NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
285.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4

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

>  <PUBCHEM_CACTVS_TPSA>
49.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.136493

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
10  14  8
10  17  8
14  19  8
17  20  8
19  21  8
20  21  8
5  9  5
6  22  5
7  23  6
8  24  5

$$$$
