101306697
 OpenBabel05082101102D

 42 43  0  0  1  0  0  0  0  0999 V2000
    4.9698    2.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.7059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5878    0.1031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5878   -1.5149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5388   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388   -1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888    0.7042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -1.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554   -0.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6678    0.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6678   -1.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554   -1.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -2.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -1.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    0.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    0.7707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -2.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891   -2.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872   -3.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -2.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    0.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    1.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    1.9528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    1.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193    0.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846    2.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  6  0  0  0
  5  6  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 10  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 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  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 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 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>
101306697

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
303

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAgAAAAAAAAAAAAAAAAGgAACAAAD0SAgAACAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1R,4R,5S)-1,8-dimethylspiro[4.5]dec-8-en-4-yl]propan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(1R,4R,5S)-1,8-dimethyl-4-spiro[4.5]dec-8-enyl]-2-propanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>R</I>,4<I>R</I>,5<I>S</I>)-1,8-dimethylspiro[4.5]dec-8-en-4-yl]propan-2-ol

>  <PUBCHEM_IUPAC_NAME>
2-[(1R,4R,5S)-1,8-dimethylspiro[4.5]dec-8-en-4-yl]propan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1R,4R,5S)-1,8-dimethylspiro[4.5]dec-8-en-4-yl]propan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1R,4R,5S)-1,8-dimethylspiro[4.5]dec-8-en-4-yl]propan-2-ol

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

>  <PUBCHEM_IUPAC_INCHIKEY>
XDVDHFJMCJWDPI-VNHYZAJKSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C12CCC(=CC2)C)C(C)(C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H]([C@]12CCC(=CC2)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  7  5
3  17  5
4  11  5

$$$$
