61123
  -OEChem-09021505502D

 29 30  0     1  0  0  0  0  0999 V2000
    7.3158    0.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    0.9584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1178   -0.0075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8498   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498   -0.1415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5956    1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270   -1.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378   -0.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976    0.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778    2.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    0.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    0.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -1.3489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    1.7639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    2.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    2.0848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703   -2.1632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693   -2.5199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127   -1.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1088   -2.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2368   -2.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  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 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61123

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

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3R,4S)-2,2,4-trimethyl-3-bicyclo[2.2.1]heptanol

> <PUBCHEM_IUPAC_NAME>
(1R,3R,4S)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3R,4S)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IAIHUHQCLTYTSF-WEDXCCLWSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <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>
C[C@]12CC[C@H](C1)C([C@@H]2O)(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_COORDINATE_TYPE>
1
5
255

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

$$$$
