111394
 OpenBabel05082101102D

 45 47  0  0  1  0  0  0  0  0999 V2000
    2.9686   -3.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    1.6216    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4490    1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089    2.5875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8290    0.7560    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5723    3.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -0.2434    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7912    0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490    0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159   -0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818   -1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -2.2422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7592    3.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    0.4554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    4.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    3.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    2.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    2.3602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    0.7677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    0.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    0.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    0.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    0.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    1.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    2.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    0.4544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590    0.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859    1.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -0.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -0.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -0.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -0.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -2.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -1.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -1.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592   -2.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -2.5333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -3.5702    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  6  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  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  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>
111394

>  <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>
AAADceB4IAAAAAAAAAAAAAAAAABgAAAAAAAwYMAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAADAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,6,6-trimethylnorpinan-2-yl)cyclohexanol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(1,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-cyclohexanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)cyclohexan-1-ol

>  <PUBCHEM_IUPAC_NAME>
4-(1,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)cyclohexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)cyclohexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,6,6-trimethylnorpinan-2-yl)cyclohexanol

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

>  <PUBCHEM_IUPAC_INCHIKEY>
DYAWFJGTISRTFV-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(C2CCC(C1(C2)C)C3CCC(CC3)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CCC(C1(C2)C)C3CCC(CC3)O)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  7  3
5  9  3

$$$$
