10867438
 OpenBabel05082101102D

 35 37  0  0  1  0  0  0  0  0999 V2000
    4.6840   -2.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -0.7554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5984    1.4352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1974   -0.3215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9916    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    1.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -0.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876    2.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838    0.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215    0.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   -0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805    0.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085    1.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -0.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -1.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105   -2.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -2.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    2.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    1.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    2.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    3.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    2.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    1.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    0.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  1  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  1  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
10867438

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
352

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAABgAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAoBSAAAAAAAgAAAAAAEAAAgAABIAAQAAAAAAgAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,5R,8R)-7,7-dimethyl-6-methylene-tricyclo[6.2.1.01,5]undecan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,5R,8R)-7,7-dimethyl-6-methylene-2-tricyclo[6.2.1.01,5]undecanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,5<I>R</I>,8<I>R</I>)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.0<SUP>1,5</SUP>]undecan-2-one

>  <PUBCHEM_IUPAC_NAME>
(1R,5R,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,5R,8R)-7,7-dimethyl-6-methylidene-tricyclo[6.2.1.01,5]undecan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,5R,8R)-7,7-dimethyl-6-methylene-tricyclo[6.2.1.01,5]undecan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O/c1-9-11-4-5-12(15)14(11)7-6-10(8-14)13(9,2)3/h10-11H,1,4-8H2,2-3H3/t10-,11-,14-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
BDHSOIIDXCBNPA-JTNHKYCSSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
204.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC3(C2)C(C1=C)CCC3=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H]2CC[C@@]3(C2)[C@@H](C1=C)CCC3=O)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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  11  5
3  16  5
4  17  5

$$$$
