162481
 OpenBabel05082101102D

 31 33  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -0.5684    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3974    0.0236    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6827    0.3713    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6562    0.9895    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9196    1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676   -1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -1.2036    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9841   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006   -1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -1.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589    0.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    0.9903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    1.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2374    2.5045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065    2.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014   -1.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903   -0.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6492    0.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2501    1.0693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -1.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -1.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    1.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    0.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -1.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241   -1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -2.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -2.3688    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  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  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 13  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
M  END
>  <PUBCHEM_COMPOUND_CID>
162481

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwYAAAAAAAAGAAAAAAGgAAAAAADQSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCOgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyltricyclo[6.2.1.02,7]undecan-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-4-tricyclo[6.2.1.02,7]undecanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyltricyclo[6.2.1.0<SUP>2,7</SUP>]undecan-4-one

>  <PUBCHEM_IUPAC_NAME>
5-methyltricyclo[6.2.1.02,7]undecan-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyltricyclo[6.2.1.02,7]undecan-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyltricyclo[6.2.1.02,7]undecan-4-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O/c1-7-4-10-8-2-3-9(5-8)11(10)6-12(7)13/h7-11H,2-6H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VWFXPROOUAWFEE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
178.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC(C3)C2CC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2C3CCC(C3)C2CC1=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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  13  3
2  9  3
3  7  3
4  10  3
5  8  3

$$$$
