106674
 OpenBabel05082101102D

 45 47  0  0  1  0  0  0  0  0999 V2000
    2.6176   -3.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.6641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2030    2.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    1.6300    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3081    0.0721    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9661    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0798    0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855   -0.8342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4220   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -2.6468    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6887    0.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256    1.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    1.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    0.8086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848   -0.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737   -0.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325    0.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    1.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -0.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231   -0.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -0.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209   -0.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    3.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724    4.2238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910    3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    3.5858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231    3.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373    2.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670   -2.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433   -0.3037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904   -0.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -3.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353   -2.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -1.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -2.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -2.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  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 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106674

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
301

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAYMAAAAwYAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,7,7-trimethylnorbornan-2-yl)cyclohexanol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-1-cyclohexanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexan-1-ol

>  <PUBCHEM_IUPAC_NAME>
4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-bornyl)cyclohexanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H28O/c1-15(2)12-8-9-16(15,3)14(10-12)11-4-6-13(17)7-5-11/h11-14,17H,4-10H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LFHQKYSBKVWWOS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.6

>  <PUBCHEM_EXACT_MASS>
236.214016

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H28O

>  <PUBCHEM_MOLECULAR_WEIGHT>
236.39

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC1(C(C2)C3CCC(CC3)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CCC1(C(C2)C3CCC(CC3)O)C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.214016

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

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

$$$$
