89479
 OpenBabel05082101102D

 38 40  0  0  1  0  0  0  0  0999 V2000
    4.1196   -0.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713    1.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000   -0.9359    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9061    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    1.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    1.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048    0.6841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    1.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    1.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    1.7743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    1.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494    1.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    1.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    1.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    0.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    1.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  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
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
89479

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
347

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAADQAAAAGgAAAAAAD0SAgAACCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIzPDPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5,5,8-trimethyl-10-oxatricyclo[6.2.2.01,6]dodecan-9-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5,5,8-trimethyl-10-oxatricyclo[6.2.2.01,6]dodecan-9-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5,5,8-trimethyl-10-oxatricyclo[6.2.2.0<SUP>1,6</SUP>]dodecan-9-one

>  <PUBCHEM_IUPAC_NAME>
5,5,8-trimethyl-10-oxatricyclo[6.2.2.01,6]dodecan-9-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,5,8-trimethyl-10-oxatricyclo[6.2.2.01,6]dodecan-9-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,5,8-trimethyl-10-oxatricyclo[6.2.2.01,6]dodecan-9-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O2/c1-12(2)5-4-6-14-8-7-13(3,9-10(12)14)11(15)16-14/h10H,4-9H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
TUVXRDNMAFEUBI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
222.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC23C1CC(CC2)(C(=O)O3)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCCC23C1CC(CC2)(C(=O)O3)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
3  7  3
4  9  3
6  16  3

$$$$
