73213689
  -OEChem-04232422302D

 63 66  0     1  0  0  0  0  0999 V2000
    5.2401    1.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524   -1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    3.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6886    1.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7044    3.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   -2.4681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8100   -2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401   -0.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5329   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301   -0.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    0.5041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8257   -3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -3.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156   -4.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1864    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7385   -3.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524    1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0363    2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8364    2.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    4.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591   -1.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037   -2.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4037   -2.8160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    1.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -3.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6681   -4.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -4.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -0.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -0.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -1.6133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -1.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -0.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7381   -1.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565    1.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9320    3.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3282    4.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    4.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0882    4.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  2 59  1  0  0  0  0
  3 27  2  0  0  0  0
  4 28  2  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  6  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 21  1  1  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
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 16 22  2  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
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 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
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 21 54  1  0  0  0  0
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 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
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 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
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 26 58  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73213689

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
811

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEiBAAAAGgAACAAADxSgmAIyBoAABgCIAqBSAAICCAAkIAAAiAFGCMgMJzaGNR6CeWCl4BUIuYfL7PzP4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-3-[2-(2,2-dimethyl-6-methylene-cyclohexyl)ethyl]-4-hydroxy-7-methoxy-2,3-dimethyl-2H-benzo[g]benzofuran-6,9-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-3-[2-(2,2-dimethyl-6-methylenecyclohexyl)ethyl]-4-hydroxy-7-methoxy-2,3-dimethyl-2H-benzo[g]benzofuran-6,9-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-4-hydroxy-7-methoxy-2,3-dimethyl-2<I>H</I>-benzo[g][1]benzofuran-6,9-dione

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-4-hydroxy-7-methoxy-2,3-dimethyl-2H-benzo[g][1]benzofuran-6,9-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-3-[2-(2,2-dimethyl-6-methylidene-cyclohexyl)ethyl]-7-methoxy-2,3-dimethyl-4-oxidanyl-2H-benzo[g][1]benzofuran-6,9-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-3-[2-(2,2-dimethyl-6-methylene-cyclohexyl)ethyl]-4-hydroxy-7-methoxy-2,3-dimethyl-2H-benzo[g]benzofuran-6,9-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H32O5/c1-14-8-7-10-25(3,4)17(14)9-11-26(5)15(2)31-24-21-16(12-19(28)22(24)26)23(29)20(30-6)13-18(21)27/h12-13,15,17,28H,1,7-11H2,2-6H3/t15-,17?,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OOGVVQMYQYWZGB-YAICJOCOSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
424.22497412

> <PUBCHEM_MOLECULAR_FORMULA>
C26H32O5

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C2=C(C=C3C(=C2O1)C(=O)C=C(C3=O)OC)O)(C)CCC4C(=C)CCCC4(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@](C2=C(C=C3C(=C2O1)C(=O)C=C(C3=O)OC)O)(C)CCC4C(=C)CCCC4(C)C

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.22497412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  21  5
16  20  8
16  22  8
20  24  8
22  26  8
24  25  8
25  26  8
6  9  3
8  19  6

$$$$