17824126
 OpenBabel05082101102D

 45 47  0  0  1  0  0  0  0  0999 V2000
    3.7886    0.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    0.4746    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2483   -0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    1.4405    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1432    2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    0.8223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0200   -0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622   -0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788    0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870   -1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -2.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798   -2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    0.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    2.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    2.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    1.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250   -0.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139   -0.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    1.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -0.0891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   -0.7198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -0.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629   -1.5343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058   -1.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458   -0.6961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822   -0.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -0.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -1.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    1.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    1.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426   -2.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   -1.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963   -2.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -2.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    0.8898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -2.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877   -2.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 43  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  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  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 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  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 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17824126

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
314

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAYMAAAAwYAAAAAAAAAAAAAAAGgAACAAAD0SAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,2,3-trimethylnorbornan-1-yl)cyclohexanol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2,2,3-trimethyl-1-bicyclo[2.2.1]heptanyl)-1-cyclohexanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,2,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexan-1-ol

>  <PUBCHEM_IUPAC_NAME>
1-(2,2,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,2,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,2,3-trimethylnorbornan-1-yl)cyclohexanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H28O/c1-12-13-7-10-15(11-13,14(12,2)3)16(17)8-5-4-6-9-16/h12-13,17H,4-11H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JMLPIRYUSKIOGR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
236.214016

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H28O

>  <PUBCHEM_MOLECULAR_WEIGHT>
236.39

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CCC(C2)(C1(C)C)C3(CCCCC3)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2CCC(C2)(C1(C)C)C3(CCCCC3)O

>  <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  5  3
4  9  3
6  14  3

$$$$
