5462347
 OpenBabel05082101102D

 42 45  0  0  1  0  0  0  0  0999 V2000
    2.1479    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    5.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    4.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    4.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5133    4.4016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3370    4.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8660    4.4016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2392    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    3.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    3.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    7.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    7.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    3.7504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    4.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    4.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    6.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795    5.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    2.8679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    3.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476    5.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    6.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    5.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    3.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    3.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957    4.0918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    7.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    8.3503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 41  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  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  0  0  0  0
  6 11  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  1  0  0  0
  8 13  1  0  0  0  0
  8 24  1  6  0  0  0
  9 17  1  0  0  0  0
  9 25  1  1  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 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 21  2  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5462347

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
494

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAWAEjxAAAAHgAACAAADzzhmAYyBoMABgCIAqBSAAICCAAgIAAIiAFOiIgNJjKGsR+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;hydrochloride

>  <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;hydrochloride

>  <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;hydrochloride

>  <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;hydrochloride

>  <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;hydrochloride

>  <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;hydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19NO3.ClH/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;1H/t10-,11+,16-,17-;/m0./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
XHILEZUETWRSHC-NRGUFEMZSA-N

>  <PUBCHEM_EXACT_MASS>
321.113171

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H20ClNO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
321.8

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

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

>  <PUBCHEM_CACTVS_TPSA>
49.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.113171

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  18  8
15  20  8
18  21  8
20  22  8
21  22  8
6  10  5
7  23  5
8  24  6
9  25  5

$$$$
