171455
  -OEChem-04182407512D

 42 43  0     1  0  0  0  0  0999 V2000
    6.3465   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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
    3.7320   -0.2327    0.0000 C   0  0  2  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
    6.3580    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    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
    5.4641   -1.2327    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
    7.2641   -0.2535    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
    4.1996   -1.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8527    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
    4.1996    1.7422    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
    5.9534    1.7718    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
    3.1215    0.6596    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
    5.4641    2.3873    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
    7.8750    0.6820    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
    4.8441   -1.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732   -0.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -0.1474    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
    1.4631    0.0773    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
    2.2460   -1.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  1  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  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 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  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
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
171455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
294

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aR,7S,8aS)-7-isopropyl-4a,8a-dimethyl-decalin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

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

> <PUBCHEM_IUPAC_NAME>
(4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aR,7S,8aS)-7-isopropyl-4a,8a-dimethyl-decalin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HDVXJTYHXDVWQO-NWANDNLSSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
222.198365449

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CCC2(CCCC(=O)C2(C1)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@H]1CC[C@]2(CCCC(=O)[C@]2(C1)C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365449

> <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  10  6
3  12  6
5  13  5

$$$$