625348
  -OEChem-04082401132D

 51 53  0     1  0  0  0  0  0999 V2000
    2.0000   -1.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.4370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6641   -1.4370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5301    0.0630    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7702   -1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142    1.1114    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8641   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062    0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121    1.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -2.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175    1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209    2.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689   -2.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    0.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -2.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -2.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    1.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049    0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841    0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550    0.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107   -0.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178    0.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094    2.1082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0111    2.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -1.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -2.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -3.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207   -3.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -3.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963   -3.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3118    0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342    1.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3166    1.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4375    1.9731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    3.3792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009    2.8458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  2  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
625348

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAMIiMCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1,4a,7-tetramethyl-7-vinyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-ethenyl-1,1,4<I>a</I>,7-tetramethyl-3,4,4<I>b</I>,5,6,8,10,10<I>a</I>-octahydrophenanthren-2-one

> <PUBCHEM_IUPAC_NAME>
7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1,4a,7-tetramethyl-7-vinyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6-7,15-16H,1,8-13H2,2-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
YAXFLCDQLAZOPS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
286.229665576

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O

> <PUBCHEM_MOLECULAR_WEIGHT>
286.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC=C3CC(CCC3C2(CCC1=O)C)(C)C=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CC=C3CC(CCC3C2(CCC1=O)C)(C)C=C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.229665576

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
11  19  3
2  10  3
3  8  3
4  9  3

$$$$