11830551
  -OEChem-11232503402D

 39 40  0     1  0  0  0  0  0999 V2000
    4.1906    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4088    1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4339    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -1.1235    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
    5.0846    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    1.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -1.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    1.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800   -1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -1.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.3866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -0.3866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -1.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    2.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    2.7029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    1.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    1.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189    2.3901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    2.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1997   -1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015   -0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -2.5201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238   -2.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668    0.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3905    1.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5427    1.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  6  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  6  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  2  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
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11830551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAABgAAAAAAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aS,9aR)-3,5,5-trimethyl-9-methylene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS,9aR)-3,5,5-trimethyl-9-methylene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>S</I>,9<I>a</I><I>R</I>)-3,5,5-trimethyl-9-methylidene-2,4<I>a</I>,6,7,8,9<I>a</I>-hexahydro-1<I>H</I>-benzo[7]annulene

> <PUBCHEM_IUPAC_NAME>
(4aS,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aS,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,9aR)-3,5,5-trimethyl-9-methylene-2,4a,6,7,8,9a-hexahydro-1H-benzocycloheptene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZJSIKVDEOWWVEH-KBPBESRZSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
204.187800766

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.35

> <PUBCHEM_SMILES>
CC1=C[C@H]2[C@@H](CC1)C(=C)CCCC2(C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CC2C(CC1)C(=C)CCCC2(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.187800766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1  16  6
3  17  6

$$$$
