14350
  -OEChem-09041500372D

 40 42  0     1  0  0  0  0  0999 V2000
    2.6735   -2.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    0.6268    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3570    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    1.2696    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5846    2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -1.5660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8794   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.2240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3794   -1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014    2.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1217    0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -1.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825    2.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086    2.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049   -0.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334   -0.0797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -1.4360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154   -1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -1.3670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -0.0797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -0.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7222    0.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5959    0.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5212    1.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    1.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    2.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    1.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578    0.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -2.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -2.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -1.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962    2.6842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    2.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  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 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14350

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAEgBgAAAAAAAAAAAAAAAAAGCQAAAAGgAAAAAAD1SggAICAAAABACAAgBCAAAAAAAgAAAAAAAAAAgAAAIAAQACAAAEgAAAAAGAwPAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
NVEQFIOZRFFVFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
220.182715

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35046

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2C1CCC3(C(O3)CCC2=C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2C1CCC3(C(O3)CCC2=C)C)C

> <PUBCHEM_CACTVS_TPSA>
12.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  3  3
4  10  3
6  15  3
8  11  3

$$$$