175002
 OpenBabel05082101102D

 35 36  0  0  1  0  0  0  0  0999 V2000
    4.3873    1.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -1.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239    0.5716    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3651   -0.3944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2533    1.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -0.9864    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6504   -0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640   -0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063   -1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945    2.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604    2.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -2.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6099   -0.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -1.4311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -0.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168   -0.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5691   -1.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580   -1.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074   -1.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458   -1.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052   -1.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    3.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    3.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    2.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3988    2.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3988    3.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220    3.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -2.6241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -3.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -3.1482    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 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  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  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  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
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175002

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
285

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAAAAAAAGgAAAAAADVSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAABAAIAAAACAAAEAAACAAHAwPAOgAAAAAAAAADAAAIAABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) acetate

>  <PUBCHEM_IUPAC_NAME>
(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O3/c1-8(13)14-10-7-9-5-6-12(10,4)15-11(9,2)3/h9-10H,5-7H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XRKZFZWIYZDOQO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
212.141244

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC2CCC1(OC2(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1CC2CCC1(OC2(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.141244

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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
4  9  3
5  11  3

$$$$
