54674731
  -OEChem-04262403472D

 80 84  0     1  0  0  0  0  0999 V2000
    7.3711    1.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147   -1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9070   -0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441   -2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2372   -0.5383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3711   -1.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2372    0.4617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1311    0.9964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0372    0.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1311   -1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0372   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951   -1.0451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3872   -2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1060    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871   -2.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9809    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0372    2.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891   -2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4109   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9809    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9070   -0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8973    3.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5272    3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550   -3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7846   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2306    1.3117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6480   -0.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5903   -2.9367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5191    1.3257    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.2889    0.4796    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.0918   -3.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901   -3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5918    1.9967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900    2.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1951   -1.0013    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.9682    0.7717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    0.5524    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.8481    0.1575    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.0404    0.0439    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4307    3.4642    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.4378    2.8442    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.5812    3.6813    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.2110    4.0315    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.9939    3.1820    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.0387    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -3.6826    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -2.8088    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
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    5.4670   -4.0363    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6907   -3.1885    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.8470   -4.0387    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3239   -1.8099    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.4787   -2.0434    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.0904   -0.9648    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  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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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
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  9 39  1  1  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 27  1  1  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  2  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
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 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
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 16 19  1  0  0  0  0
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 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 17 48  1  6  0  0  0
 18 23  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 23  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 25  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 32  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 33  2  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 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
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 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  49   2  50   2  53   2  54   2  55   2  58   2  59   2  60   2
M  ISO  8  62   2  63   2  64   2  66   2  67   2  68   2  69   2  70   2
M  ISO  8  71   2  72   2  73   2  74   2  75   2  76   2  77   2  78   2
M  ISO  2  79   2  80   2
M  END
> <PUBCHEM_COMPOUND_CID>
54674731

> <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-4,4-dideuterio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydro-1H-picene-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-4,4-dideuterio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydro-1H-picene-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-4,4-dideuterio-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>-octahydro-1<I>H</I>-picene-4<I>a</I>-carboxylate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-4,4-dideuterio-10,14-diketo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydro-1H-picene-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

> <PUBCHEM_IUPAC_INCHIKEY>
WPTTVJLTNAWYAO-FFRNAHIFSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
531.48240425

> <PUBCHEM_MOLECULAR_FORMULA>
C32H43NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
531.8

> <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(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])(C([2H])([2H])[2H])C([2H])([2H])[2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
531.48240425

> <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>
26

> <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

$$$$