5462504
  -OEChem-04262416002D

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    2.8660   -2.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   -1.3911    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5557   -0.9155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3793   -1.3911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2030   -0.9155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5557    0.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4578   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3793   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078   -2.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257   -2.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -1.7140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2420    0.3866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456    0.0487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0500   -0.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3649    0.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1302   -2.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6900    2.9252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
 15  2  1  6  0  0  0
  2 42  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  1  0  0  0
  8 12  1  0  0  0  0
  8 26  1  6  0  0  0
  9 15  1  0  0  0  0
  9 27  1  1  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  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
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 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
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 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5462504

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAWAEjBAAAAHgAACAAADzzhmAYyDoMABgCIAiDSCAACCAAgIAAIiAAOiIgNNiKEsRuGeiKkwBGLuAew8P8PoAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(4<I>R</I>,4<I>a</I><I>R</I>,7<I>S</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-7-hydroxy-3-methyl-2,4,4<I>a</I>,7,7<I>a</I>,13-hexahydro-1<I>H</I>-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(4R,4aR,7S,7aR,12bS)-3-methyl-7-oxidanyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3-6,12-14,18,22H,7-9H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GMLREHXYJDLZOU-LEPYJNQMSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
327.14705815

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(C=C5)O)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O)C=C1

> <PUBCHEM_CACTVS_TPSA>
59

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.14705815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
11  14  8
11  17  8
14  20  8
17  21  8
15  2  6
20  22  8
21  22  8
6  10  5
7  25  5
8  26  6
9  27  5

$$$$