5321003
 OpenBabel05082101102D

 38 39  0  0  1  0  0  0  0  0999 V2000
    6.6095    2.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3639   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    1.3836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3589    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116   -0.5360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6092   -0.6457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5852   -0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168   -1.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190   -1.4233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718   -1.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    1.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841    0.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.1359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541   -0.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.6887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968    2.2247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266    2.9648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    2.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386   -1.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8226   -2.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2154   -1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -0.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -1.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -1.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -2.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731   -2.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  1  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  1  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  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 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 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>
5321003

>  <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>
AAADceBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAABAAAAADAAAAAGgAAAAAADQSAgAACAAAAAACIAoBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHIKEY>
NUWMTBMCSQWPDG-SDDRHHMPSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
218.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
218.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(CC2=C1C(=O)CC2C)C(=C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC[C@H](CC2=C1C(=O)C[C@@H]2C)C(=C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.167065

>  <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>
3  12  6
5  13  6
6  14  6

$$$$
