428931
  -OEChem-06181304232D

 38 42  0     1  0  0  0  0  0999 V2000
    3.7097    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443   -2.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.5531    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1927   -1.4552    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2412    0.3289    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7412   -0.5371    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6596   -0.7710    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4978   -2.2229    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7320    1.4288    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4732    0.4629    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5523   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954    2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5640    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3052   -0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -0.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -2.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178    0.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829   -0.9721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431   -0.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -2.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1122    1.9186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9437    0.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -1.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -2.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    2.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    2.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -1.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -1.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -2.6595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -3.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1553    0.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    1.2526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931   -0.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8964   -0.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
428931

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYMGDAAwYMAAAAAAAGAAAAAAGgAAAAAADQSAgAAAAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEJiMCOgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20O2/c17-15-11-7-1-2-8(5-7)12(11)16(18)14-10-4-3-9(6-10)13(14)15/h7-14H,1-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
VUPXFCMAVVIOEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
244.14633

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
244.3288

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2CC1C3C2C(=O)C4C5CCC(C5)C4C3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2CC1C3C2C(=O)C4C5CCC(C5)C4C3=O

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.14633

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <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>
10  12  3
3  13  3
4  14  3
5  13  3
6  14  3
7  11  3
8  11  3
9  17  3

$$$$