54674424
  -OEChem-04182400022D

 80 84  0     1  0  0  0  0  0999 V2000
    7.3711    1.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7692    0.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147   -1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441   -2.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2372   -0.5785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3711   -1.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2372    0.4215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1311    0.9562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0372    0.4423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1311   -1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0372   -0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951   -1.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3872   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1060    2.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871   -2.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9809    0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0372    2.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891   -2.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8800   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9809    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9070   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5271    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7120   -2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6390   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8481    0.1173    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.0404    0.0037    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4147   -3.7227    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
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    4.8470   -4.0788    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3332   -0.5769    0.0000 H   0  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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  9 39  1  1  0  0  0
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 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
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 12 14  1  0  0  0  0
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 17 26  1  0  0  0  0
 17 48  1  6  0  0  0
 18 23  1  0  0  0  0
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 18 50  1  0  0  0  0
 19 23  1  0  0  0  0
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 20 52  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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 23 57  1  0  0  0  0
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 25 61  1  0  0  0  0
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 26 34  1  0  0  0  0
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 30 67  1  0  0  0  0
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 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 33  1  0  0  0  0
 33 36  1  0  0  0  0
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 34 74  1  0  0  0  0
 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  53   2  54   2  55   2  56   2  57   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  1  77   2
M  END
> <PUBCHEM_COMPOUND_CID>
54674424

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,3,3-tetradeuterio-10,14-diketo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-4,5,6,7,8,8a,14a,14b-octahydropicene-4a-carboxylic acid methyl 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/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,11D2,17D2

> <PUBCHEM_IUPAC_INCHIKEY>
WPTTVJLTNAWYAO-XIAFOBECSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
530.47612750

> <PUBCHEM_MOLECULAR_FORMULA>
C32H43NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
530.8

> <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(C[C@@]2(CC[C@@]3([C@@H]([C@@H]2C(C1(C([2H])([2H])[2H])C([2H])([2H])[2H])([2H])[2H])C(=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]

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
530.47612750

> <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>
25

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$