10856614
  -OEChem-11232503452D

 39 40  0     1  0  0  0  0  0999 V2000
    5.4641   -0.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    0.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3580   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    1.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535   -1.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -1.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732   -1.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -0.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    0.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664    1.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265    1.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0427    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  6  1  0  0  0  0
  1  9  1  1  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  6  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  1  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 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>
10856614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
297

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4aR,8aR)-3-isopropenyl-5,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4aR,8aR)-5,8a-dimethyl-3-(1-methylethenyl)-2,3,4,4a,7,8-hexahydro-1H-naphthalene

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

> <PUBCHEM_IUPAC_NAME>
(3R,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4aR,8aR)-3-isopropenyl-5,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OZQAPQSEYFAMCY-QLFBSQMISA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
204.187800766

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.35

> <PUBCHEM_SMILES>
CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CCCC2(C1CC(CC2)C(=C)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>
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>
1  9  5
2  16  6
5  12  5

$$$$
