92138
 OpenBabel05082101102D

 42 42  0  0  1  0  0  0  0  0999 V2000
    4.5981   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342   -0.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    3.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    2.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    3.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    1.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    3.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 35  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  6  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  6  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  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 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92138

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
290

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAAD0SAgAACAAAAAgCAAiBCAAAAAAAgAAAIAAAAAAgAAAIAAQAAQAAEgAAAAAGAwPAPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1R,3S,4S)-3-isopropenyl-4-methyl-4-vinyl-cyclohexyl]propan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-(1-methylethenyl)cyclohexyl]-2-propanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>R</I>,3<I>S</I>,4<I>S</I>)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol

>  <PUBCHEM_IUPAC_NAME>
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-yl-cyclohexyl]propan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1R,3S,4S)-3-isopropenyl-4-methyl-4-vinyl-cyclohexyl]propan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
GFJIQNADMLPFOW-VNHYZAJKSA-N

>  <PUBCHEM_XLOGP3_AA>
4.4

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)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>
3

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
2  9  5
3  17  6
4  10  5

$$$$
