115056
  -OEChem-04192417272D

 31 32  0     1  0  0  0  0  0999 V2000
    3.4352    0.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -2.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3119   -2.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130   -0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -1.4561    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8119   -1.3729    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6982   -0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541   -1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    2.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578   -0.5180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -1.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134   -1.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -0.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -0.5847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656    0.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553   -1.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937   -2.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -1.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412    2.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    3.0153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    2.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4467    1.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4467    2.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699    2.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9319   -2.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115056

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAAAAAAAGgAACAAADVSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACQAAFAAADAAHA4PQOgAAAAAAAAADAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol

> <PUBCHEM_IUPAC_NAME>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JSNQSLSBBZFGBM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
186.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
186.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC(C(O1)(C(C2)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CC(C(O1)(C(C2)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.125594432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
7  2  3
8  3  3

$$$$