101731
  -OEChem-09031507382D

 39 41  0     1  0  0  0  0  0999 V2000
    6.1066   -0.2529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6289    1.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.7131    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9386   -1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715   -1.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1974   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625   -0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -1.8297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4650   -2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8478   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3265   -0.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266   -1.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299   -1.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887   -0.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4095    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602    0.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -0.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884   -1.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289   -3.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850   -2.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -1.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874   -1.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467   -1.3792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    2.6254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982    3.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168    2.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675    2.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    2.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    1.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -2.9425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839   -3.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -1.1102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -1.6632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -2.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  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
 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>
101731

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
334

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAYIAAAAgAAAABAAAAGAAAAAAGAAAAAAADwCAAAACAAAAAACAAgBAAAAAAAAgAAAACAAAAAgAAAIAAAAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_INCHIKEY>
CSKINCSXMLCMAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
204.187801

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.35106

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2=C1CC3CCC2(C3(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2=C1CC3CCC2(C3(C)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.187801

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  11  3
3  16  3
9  23  3

$$$$
