111402
 OpenBabel05082101102D

 40 42  0  0  1  0  0  0  0  0999 V2000
    6.1414    0.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.7073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1420   -0.2734    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9195    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.4834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1499    0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -1.6920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4569   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    1.4834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1665    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -0.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    0.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -2.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -0.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -1.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820   -0.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640   -0.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -2.1040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -2.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    2.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    1.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    1.0467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -0.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -2.8317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -2.8136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -1.9369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    2.1153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    2.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    2.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111402

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
343

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAABgAYAADAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-9-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6,6,8-tetramethyltricyclo[5.3.1.0<SUP>1,5</SUP>]undecan-9-one

>  <PUBCHEM_IUPAC_NAME>
2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-9-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-9-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-9-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9-11,13H,5-8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CHPQWDBBFXQHQC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4

>  <PUBCHEM_EXACT_MASS>
220.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C13CC(C2(C)C)C(C(=O)C3)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2C13CC(C2(C)C)C(C(=O)C3)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
11  16  3
2  6  3
3  8  3
5  6  3
7  15  3

$$$$
