5359353
  -OEChem-05132411452D

 43 47  0     1  0  0  0  0  0999 V2000
    2.3259   -0.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -2.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552   -1.2611    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7842   -0.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6078   -1.2611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9605   -1.2611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4315   -0.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3337   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4315    0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   -1.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229   -1.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    0.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199   -2.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -2.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421    0.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.7481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2785    0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    0.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857   -3.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827   -3.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -0.9437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -1.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -2.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4824   -2.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3586   -2.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3902   -1.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    1.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3 21  1  0  0  0  0
  3 43  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  1  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  8 12  1  0  0  0  0
  8 24  1  6  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 16  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 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  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 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5359353

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAWAEjxAAAAHgAACAAAD2zBmAQyBoMABgCIAqBSAAICCAAgIAAIiAFOiIgNJjKGsR+GeCOkwBGLuAe4/fffoAABAAAYQADQAAaAADSAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
NPZXCTIHHUUEEJ-CMKMFDCUSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
299.15214353

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
299.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12C(=O)CCC3C14CCN(C3CC5=C4C(=C(C=C5)O)O2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12C(=O)CC[C@@H]3[C@]14CCN([C@@H]3CC5=C4C(=C(C=C5)O)O2)C

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.15214353

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  20  8
17  21  8
20  22  8
21  22  8
5  9  5
6  23  5
7  18  5
8  24  6

$$$$