91508
 OpenBabel05082101102D

 27 29  0  0  1  0  0  0  0  0999 V2000
    2.0000   -1.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -0.2618    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8991   -1.1275    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5190   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    0.7041    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0700   -0.5683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6423    1.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    0.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -1.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101   -0.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292    1.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -0.4606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    2.2191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    1.7786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    1.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    0.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -2.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -2.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748   -1.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6951   -0.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220    0.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751    0.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -1.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3290   -1.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5560   -0.8090    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_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_IUPAC_OPENEYE_NAME>
2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

>  <PUBCHEM_IUPAC_CAS_NAME>
2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,7,7-trimethyl-3-oxatricyclo[4.1.1.0<SUP>2,4</SUP>]octane

>  <PUBCHEM_IUPAC_NAME>
2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

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

>  <PUBCHEM_IUPAC_INCHIKEY>
NQFUSWIGRKFAHK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

>  <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_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
2  7  3
3  9  3
5  7  3
6  8  3

$$$$
