1268142
  -OEChem-05102420552D

 38 39  0     1  0  0  0  0  0999 V2000
    8.1282    1.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920   -0.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732   -0.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    0.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265   -1.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664   -1.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  1  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  1  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  6  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1268142

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,4aS,6R)-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,4aS,6R)-4,4a-dimethyl-6-(1-methylethenyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,4<I>a</I><I>S</I>,6<I>R</I>)-4,4<I>a</I>-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one

> <PUBCHEM_IUPAC_NAME>
(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,4aS,6R)-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WTOYNNBCKUYIKC-JMSVASOKSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
218.167065321

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
218.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.167065321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2  9  5
4  12  5
6  14  6

$$$$