184493
 OpenBabel05082101102D

 41 41  0  0  0  0  0  0  0  0999 V2000
    5.0916    0.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8188   -0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -1.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -1.6821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    1.6821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    1.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -0.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -1.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    1.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297   -0.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -0.8777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748   -2.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172   -2.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837   -1.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -1.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163   -1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267   -0.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    1.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172    2.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    2.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267    0.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    1.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409    0.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715    0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8652   -0.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3311    0.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  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 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
184493

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
220

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAAAAAAAAAAGgAACAAADkSAgAACAAAAAgCAACBCAAAAAAAgAAAIAAAAAAgAAAIAAQAAQAAEwAAAAAGAwOAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-allyl-2,2,7,7-tetramethyl-cycloheptanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2,7,7-tetramethyl-1-prop-2-enyl-1-cycloheptanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,7,7-tetramethyl-1-prop-2-enylcycloheptan-1-ol

>  <PUBCHEM_IUPAC_NAME>
2,2,7,7-tetramethyl-1-prop-2-enylcycloheptan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,7,7-tetramethyl-1-prop-2-enyl-cycloheptan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-allyl-2,2,7,7-tetramethyl-cycloheptanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H26O/c1-6-9-14(15)12(2,3)10-7-8-11-13(14,4)5/h6,15H,1,7-11H2,2-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FFYUAKBJWFOMLK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
210.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.36

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCCC(C1(CC=C)O)(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCCCC(C1(CC=C)O)(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
