174845
 OpenBabel05082101102D

 42 44  0  0  1  0  0  0  0  0999 V2000
    3.6569   -0.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1908   -0.4114    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4496    0.5546    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4761   -0.0637    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7130    1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181   -1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486    0.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320   -1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391   -2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356   -0.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172    0.5549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    2.0695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    1.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397   -1.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3948   -1.5087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837   -1.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4425   -0.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0435    0.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701   -1.1153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764   -1.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    0.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -0.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003    0.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    1.7036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    1.4466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    2.3464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    2.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007   -2.5228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775   -2.5228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775   -1.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    2.6149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    2.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -0.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  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 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
174845

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
267

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwYAAAAAAAAAAAAAAAGgAACAAAD0SAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-ethylnorbornan-2-yl)cyclohexanol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(4-ethyl-2-bicyclo[2.2.1]heptanyl)-1-cyclohexanol

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-ethylnorbornan-2-yl)cyclohexanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-2-14-9-6-12(10-14)13(11-14)15(16)7-4-3-5-8-15/h12-13,16H,2-11H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XVOKPNRYHDZDMX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.4

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC12CCC(C1)C(C2)C3(CCCCC3)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC12CCC(C1)C(C2)C3(CCCCC3)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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  5  3
3  8  3
4  9  3

$$$$
