106997
 OpenBabel05082101102D

 35 36  0  0  1  0  0  0  0  0999 V2000
    2.4490   -1.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -0.0247    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9816    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236   -0.6167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9552    0.9413    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2186    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375   -0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    0.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    2.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    2.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   -1.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893   -0.7113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481    0.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490    1.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946   -1.6091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -2.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -0.8301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -1.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -1.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    1.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    1.7399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    0.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817    0.7408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -0.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -1.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581   -2.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -2.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -1.3377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 32  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  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
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106997

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
233

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAACAAAD0SAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAACAAAYAADAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-1,3,3-trimethyl-norbornan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

>  <PUBCHEM_IUPAC_NAME>
2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-1,3,3-trimethyl-bicyclo[2.2.1]heptan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-1,3,3-trimethyl-norbornan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KIPCKEJKGCXRGA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
182.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C(C2CCC1(C2)C)(C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(C(C2CCC1(C2)C)(C)C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
4  1  3
2  10  3
5  8  3

$$$$
