57539519
  -OEChem-04262400242D

 48 50  0     1  0  0  0  0  0999 V2000
    3.1897   -2.4569    0.0000 Pd  0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    0.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -2.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897   -3.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -0.1643    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6897    0.3113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133   -0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    0.3113    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.1643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2392    1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918    1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -1.5909    0.0000 C   0  5  3  0  0  0  0  0  0  0  0  0
    4.5133    2.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    3.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -3.3229    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -4.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739    0.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -0.4007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    1.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    1.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    1.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    1.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    1.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503   -1.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997   -2.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    2.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879   -1.3187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.3503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957   -0.4741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    3.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -3.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -4.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -4.4990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  2  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  6 25  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 19  1  0  0  0  0
 11 29  1  1  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  2  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  2  20  -1  25  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57539519

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAgAAAAAAAAAASAAAAA8YIEAAAAWAEjBAAAAHgAAAAAADjzhmAYyBoMABACIAqBSAAKCCAAgIAAIiAFOiIgNJjKEsR+GOCKkwBGKqAe4/f/foAABAAAYQABQAAaAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7aR,12bS)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-id-7-one;ethanone;oxopalladium

> <PUBCHEM_IUPAC_CAS_NAME>
(7aR,12bS)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-id-7-one;ethanone;oxopalladium

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-9-methoxy-3-methyl-1,2,4,6,7<I>a</I>,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-id-7-one;ethanone;oxopalladium

> <PUBCHEM_IUPAC_NAME>
(7aR,12bS)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-id-7-one;ethanone;oxopalladium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7aR,12bS)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-id-7-one;ethanone;oxidanylidenepalladium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7aR,12bS)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-id-7-one;ethanone;ketopalladium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18NO3.C2H3O.O.Pd/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-2-3;;/h3-6,12,17H,7-9H2,1-2H3;1H3;;/q2*-1;;/t12?,17-,18-;;;/m0.../s1

> <PUBCHEM_IUPAC_INCHIKEY>
WWXZMMIGZDAVLO-OWNYVTQJSA-N

> <PUBCHEM_EXACT_MASS>
461.04545

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21NO5Pd-2

> <PUBCHEM_MOLECULAR_WEIGHT>
461.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[C-]=O.CN1CCC23C4C(=O)[CH-]C=C2C1CC5=C3C(=C(C=C5)OC)O4.O=[Pd]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C-]=O.CN1CC[C@]23[C@@H]4C(=O)[CH-]C=C2C1CC5=C3C(=C(C=C5)OC)O4.O=[Pd]

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.04545

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  20  6
1  25  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  3
11  29  5
13  16  8
13  17  8
16  21  8
17  23  8
21  24  8
23  24  8
8  12  5

$$$$