6997371
  -OEChem-05050814452D

 29 30  0     1  0  0  0  0  0999 V2000
    2.1605    0.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173    0.9584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3584   -0.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -0.1415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8806    1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1904   -0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -1.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -0.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    2.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    2.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    0.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405    0.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783   -1.3489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817   -0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    1.7639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    2.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772    2.0848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -1.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -2.5199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059   -2.1632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394   -2.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -2.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1 29  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  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 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6997371

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
185

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAACAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,4S)-1,3,3-trimethylnorbornan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,4S)-1,3,3-trimethyl-2-norbornanol

> <PUBCHEM_IUPAC_NAME>
(1R,4S,6R)-1,5,5-trimethylbicyclo[2.2.1]heptan-6-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4S,6R)-1,5,5-trimethylbicyclo[2.2.1]heptan-6-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,4S)-1,3,3-trimethylnorbornan-2-ol

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1

> <PUBCHEM_CACTVS_XLOGP>
2.3

> <PUBCHEM_EXACT_MASS>
154.135765

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
154.24932

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC(C2)(C1O)C)C

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
24869922

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
46198_FLUKA

> <PUBCHEM_SUBSTANCE_SYNONYM>
()-Fenchol
(1R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol
46198_FLUKA
Fenchyl alcohol

> <PUBCHEM_XREF_EXT_ID>
46198_FLUKA

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com?cm_mmc=PubChem-_-public%20database-_-products-_-products

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/FLUKA/46198?cm_mmc=PubChem-_-public%20database-_-products-_-products

> <PUBCHEM_CID_ASSOCIATIONS>
6997371  1

> <PUBCHEM_BONDANNOTATIONS>
5  1  6
2  9  6
3  12  5

$$$$