10082128
  -OEChem-04232402352D

 38 39  0     1  0  0  0  0  0999 V2000
    7.9065   -0.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792   -0.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6005   -1.3786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3742    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    0.6410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5893    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3189    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278   -2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881    1.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637   -0.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867   -1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207   -1.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -1.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    1.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    1.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175    1.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    0.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -0.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787   -1.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658   -1.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -2.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688   -2.9562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -2.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2151    1.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145    2.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    1.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    1.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    1.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    2.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    2.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  6  0  0  0
  3  5  1  0  0  0  0
  3 12  1  1  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  1  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  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>
10082128

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAABgAAAACAAAAAGgAAAAAADQSAgAACAAAAAACIAoBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R,8S,8aS)-5-isopropenyl-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R,8S,8aS)-5-isopropenyl-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)14(13)7-12/h10,12-13H,1,5-8H2,2-4H3/t10-,12+,13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CESATEXQMONATC-UHTWSYAYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
218.167065321

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
218.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(CC2=C(C(=O)CC12)C)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)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  17  6
3  12  5
6  13  5

$$$$
