5462507
  -OEChem-04262410382D

 45 49  0     1  0  0  0  0  0999 V2000
    3.0974    0.4928    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
    2.8660    2.8422    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   -0.5111    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5557   -0.0355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3794   -0.5111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2030   -0.0355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.5111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1052    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030    0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4579    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3794   -1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3911    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
    7.7078   -1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3422    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
    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   -1.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -0.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -0.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    1.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456    0.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136    0.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    1.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500    0.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3649    1.2749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   -1.7722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -2.5577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539   -1.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1302   -1.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1618   -0.8209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163    2.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    3.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.9252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9991    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 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 42  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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 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 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
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5462507

> <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>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAWAEjBAAAAHgAACAAADzzhmAYyDoMABgCIAiDSCAACCAAgIAAIiAAOiIgNJiKGsRuGeCOkwBGLuAew8P8PoAABAAAYQADQAAaAADSAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
JJGYGPZNTOPXGV-SSTWWWIQSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
327.14705815

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C

> <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

$$$$