54674889
  -OEChem-05132416552D

 80 84  0     1  0  0  0  0  0999 V2000
    5.3309    1.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -3.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -3.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5369    2.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7059    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630   -0.7506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9290   -0.2506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1970   -0.2506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2870   -0.7574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2789   -1.7990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0790   -1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9290    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810   -2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230    1.2841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8230   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.7703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3435   -2.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1970    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7950    0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630    1.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6728    1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0520    1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5405   -1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6728    2.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    2.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6138    1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.5150    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
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   12.1972    1.8537    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
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   11.7895    0.4352    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.1209   -4.9256    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
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  1 22  2  0  0  0  0
  2 27  1  0  0  0  0
  2 37  1  0  0  0  0
  3 27  2  0  0  0  0
  4 32  2  0  0  0  0
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 15 20  1  0  0  0  0
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 18 23  1  0  0  0  0
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 19 23  1  0  0  0  0
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 21 54  1  0  0  0  0
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 22 25  1  0  0  0  0
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 25 61  1  0  0  0  0
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 26 35  1  0  0  0  0
 28 62  1  0  0  0  0
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 29 65  1  0  0  0  0
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 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
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 33 36  1  0  0  0  0
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 34 73  1  0  0  0  0
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 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
M  ISO  8  46   2  47   2  49   2  50   2  53   2  54   2  55   2  58   2
M  ISO  8  59   2  60   2  62   2  63   2  64   2  66   2  67   2  68   2
M  ISO  8  69   2  70   2  71   2  72   2  73   2  74   2  75   2  76   2
M  ISO  4  77   2  78   2  79   2  80   2
M  END
> <PUBCHEM_COMPOUND_CID>
54674889

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMECAAAAAADAAAAAHgAAAAAADwSBgAICCAAABACYBqDSCAAgAAAgAAAACAEAAEgAgBIAAAAAAAAEgAAIAYuIzvCvgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trideuteriomethyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,4,4-tetradeuterio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,4,4-tetradeuterio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydropicene-4a-carboxylic acid trideuteriomethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
trideuteriomethyl (4<I>a</I><I>S</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>R</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-11-cyano-1,1,4,4-tetradeuterio-10,14-dioxo-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptakis(trideuteriomethyl)-3,5,6,7,8,8<I>a</I>,14<I>a</I>,14<I>b</I>-octahydropicene-4<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
trideuteriomethyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,4,4-tetradeuterio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trideuteriomethyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,4,4-tetradeuterio-10,14-bis(oxidanylidene)-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,4,4-tetradeuterio-10,14-diketo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydropicene-4a-carboxylic acid trideuteriomethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3,13D2,17D2

> <PUBCHEM_IUPAC_INCHIKEY>
WPTTVJLTNAWYAO-JDLMXEGVSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
533.49495774

> <PUBCHEM_MOLECULAR_FORMULA>
C32H43NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
533.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1(CC(C([C@@H]2[C@]1(CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C([2H])([2H])[2H])C([2H])([2H])[2H])C#N)C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])C(=O)OC([2H])([2H])[2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
533.49495774

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
28

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  27  6
14  28  6
17  48  5
6  21  5
7  24  6
8  38  6
9  39  6

$$$$