20055523
 OpenBabel05082101102D

 29 30  0  0  1  0  0  0  0  0999 V2000
    2.5664   -1.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    0.3800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3265   -0.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1930   -0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -0.9290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3754    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721   -1.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -0.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915    0.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    1.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    0.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    0.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -0.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -2.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -2.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741   -1.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025    1.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    2.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    2.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    1.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  1  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20055523

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
187

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAGAAAAYAAAAAwAAAAAAAAAAAAAAAAGgAACAAAD0SAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGAwNAPgAAAAAAAAADAAAAAAAAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,5S)-5-isopropyl-2-methyl-bicyclo[3.1.0]hexan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,5S)-2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>,5<I>S</I>)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol

>  <PUBCHEM_IUPAC_NAME>
(1R,2S,5S)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,5S)-2-methyl-5-propan-2-yl-bicyclo[3.1.0]hexan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,5S)-5-isopropyl-2-methyl-bicyclo[3.1.0]hexan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
KXSDPILWMGFJMM-GUBZILKMSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C12CCC(C1C2)(C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@]12CC[C@]([C@@H]1C2)(C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
5  1  5
2  7  6
3  12  6

$$$$
