6427105
  DSViewer          3D                             0

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.0612   -0.9924   -0.9635 O   0  0  0  0  0  0  0  0  0  1
    6.0019    0.0958   -0.3004 C   0  0  0  0  0  0  0  0  0  2
    5.1795   -0.4027    0.9035 C   0  0  1  0  0  0  0  0  0  3
    4.9454    1.2340   -0.3153 C   0  0  2  0  0  0  0  0  0  4
    4.7021    1.0256    1.2108 C   0  0  0  0  0  0  0  0  0  5
    3.9418   -1.2653    0.5207 C   0  0  2  0  0  0  0  0  0  6
    3.6293    0.8471   -1.0740 C   0  0  0  0  0  0  0  0  0  7
    3.1117   -0.5070   -0.5308 C   0  0  0  0  0  0  0  0  0  8
    7.3866    0.6145    0.1359 C   0  0  0  0  0  0  0  0  0  9
    6.0945   -0.8176   -1.5664 C   0  0  0  0  0  0  0  0  0 10
    3.0462   -1.5321    1.7473 C   0  0  0  0  0  0  0  0  0 11
    5.8100   -0.8440    1.6872 H   0  0  0  0  0  0  0  0  0 12
    5.3638    2.2152   -0.5780 H   0  0  0  0  0  0  0  0  0 13
    3.6666    1.1155    1.5390 H   0  0  0  0  0  0  0  0  0 14
    5.3454    1.6046    1.8734 H   0  0  0  0  0  0  0  0  0 15
    4.2355   -2.2477    0.1247 H   0  0  0  0  0  0  0  0  0 16
    2.8751    1.6173   -0.9127 H   0  0  0  0  0  0  0  0  0 17
    3.8357    0.7576   -2.1405 H   0  0  0  0  0  0  0  0  0 18
    7.9386    0.9579   -0.7390 H   0  0  0  0  0  0  0  0  0 19
    7.9398   -0.1894    0.6215 H   0  0  0  0  0  0  0  0  0 20
    7.2616    1.4423    0.8339 H   0  0  0  0  0  0  0  0  0 21
    6.7064   -0.3282   -2.3241 H   0  0  0  0  0  0  0  0  0 22
    5.0944   -0.9908   -1.9640 H   0  0  0  0  0  0  0  0  0 23
    6.5472   -1.7712   -1.2948 H   0  0  0  0  0  0  0  0  0 24
    2.1902   -2.1369    1.4482 H   0  0  0  0  0  0  0  0  0 25
    2.6958   -0.5840    2.1551 H   0  0  0  0  0  0  0  0  0 26
    3.6187   -2.0645    2.5069 H   0  0  0  0  0  0  0  0  0 27
  1  8  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAABgAAAAAAAwYAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,5R)-2,6,6-trimethylnorpinan-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4R,5S)-4,6,6-trimethyl-3-bicyclo[3.1.1]heptanone

> <PUBCHEM_IUPAC_NAME>
(1R,4R,5S)-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4R,5S)-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,5R)-2,6,6-trimethylnorpinan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MQPHVIPKLRXGDJ-PRJMDXOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
152.12

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
152.233

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC(C2(C)C)CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]2C[C@@H](C2(C)C)CC1=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  12  5
4  13  6
6  11  5

$$$$
