91508
  -OEChem-05050814412D

 27 29  0     1  0  0  0  0  0999 V2000
    2.1043   -1.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.0586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9136   -1.3017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2806   -0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    0.9074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.8950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9709    1.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -1.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807   -1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    1.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.8949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    1.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.7111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -2.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   -1.9606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -1.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567   -0.3367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836    0.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367    0.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437   -1.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0907   -1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176   -0.8558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  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 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
91508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
221

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAEgBgAAAAAAAwYAAABIAAAAAAAAAAGgAAAAAAD1SggAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3

> <PUBCHEM_CACTVS_XLOGP>
2.5

> <PUBCHEM_EXACT_MASS>
152.120115

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
152.23344

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC1C3(C(C2)O3)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CC1C3(C(C2)O3)C)C

> <PUBCHEM_CACTVS_TPSA>
12.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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_SUBSTANCE_ID>
10510311

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST Chemistry WebBook

> <PUBCHEM_EXT_DATASOURCE_REGID>
1696541297

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-Oxatricyclo[4.1.1.0(2,4)]octane, 2,7,7-trimethyl-
Pinane, 2,3-epoxy-

> <PUBCHEM_XREF_EXT_ID>
1696541297

> <PUBCHEM_EXT_DATASOURCE_URL>
http://webbook.nist.gov/chemistry/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://webbook.nist.gov/cgi/cbook.cgi?ID=C1686142

> <PUBCHEM_CID_ASSOCIATIONS>
91508  1

> <PUBCHEM_BONDANNOTATIONS>
2  12  3
3  9  3
5  13  3
6  14  3

$$$$