70700216
  -OEChem-05092422482D

 80 84  0     1  0  0  0  0  0999 V2000
    4.9186    0.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891   -3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211   -3.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1246    2.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2936    4.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -1.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5167   -0.5672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7847   -0.5672    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8746   -1.0741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8666   -2.1157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.5167    0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687   -2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4106    0.9674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4106   -1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9312   -2.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3167   -0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935   -1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847    0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916   -2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8588   -1.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2605    0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3167    2.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9695   -0.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2581    0.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8805    0.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2190   -0.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2953    0.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -4.6041    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
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  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 39  1  6  0  0  0
 10 13  1  0  0  0  0
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 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 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  1  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
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 20 52  1  0  0  0  0
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 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
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 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  END
> <PUBCHEM_COMPOUND_CID>
70700216

> <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,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-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>b</I><I>S</I>)-11-cyano-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8<I>a</I>,14<I>a</I>,14<I>b</I>-decahydropicene-4<I>a</I>-carboxylate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-10,14-diketo-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-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

> <PUBCHEM_IUPAC_INCHIKEY>
WPTTVJLTNAWYAO-FUARBKCBSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
505.31920885

> <PUBCHEM_MOLECULAR_FORMULA>
C32H43NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
505.7

> <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>
C[C@@]12CC[C@]3(CCC(C[C@H]3C1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
505.31920885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
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  22  3
9  39  6

$$$$