5280793
  -OEChem-08010816332D

 73 75  0     1  0  0  0  0  0999 V2000
    2.0000   -4.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4103    1.4582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    0.1535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9939    0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    2.4087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    3.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    3.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    3.7717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7321   -2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2993    4.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6565    3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -4.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315    5.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778    4.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5488   -0.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    0.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593   -0.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477   -0.4605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    2.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143    2.2809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    2.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917    2.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    3.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5146    3.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136    2.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    4.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7960    3.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919    5.3115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.7639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.4542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1180    3.4415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0706    2.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1950    2.6133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -4.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -5.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -5.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1700    5.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2174    5.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0929    5.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1500    5.5351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8845    5.0563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4057    4.3218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  6  0  0  0
  1 73  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  6  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 13  1  6  0  0  0
  8 14  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  2  0  0  0  0
 14 49  1  0  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  2  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  1  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 54  1  0  0  0  0
 21 24  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 26  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5280793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGAAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgIEAIAAQAAQAAEwAAIgAOAwMAPgAAAAAAAAAAAAAAAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol

> <PUBCHEM_IUPAC_NAME>
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol

> <PUBCHEM_NIST_INCHI>
InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

> <PUBCHEM_CACTVS_XLOGP>
7.3

> <PUBCHEM_EXACT_MASS>
396.339216

> <PUBCHEM_MOLECULAR_FORMULA>
C28H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
396.64836

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.339216

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
12490565

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC04629876

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=42263">Acros Organics 42263</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
50-14-6
ZINC04629876

> <PUBCHEM_GENERIC_REGISTRY_NAME>
50-14-6

> <PUBCHEM_XREF_EXT_ID>
ZINC04629876

> <PUBCHEM_EXT_DATASOURCE_URL>
http://zinc.docking.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=4629876

> <PUBCHEM_CID_ASSOCIATIONS>
5280793  1

> <PUBCHEM_BONDANNOTATIONS>
24  1  6
18  22  5
2  10  5
3  30  6
4  31  6
8  13  6

$$$$