31408
 OpenBabel05082101102D

 30 31  0  0  1  0  0  0  0  0999 V2000
    2.5258   -2.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839    1.8531    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5251    0.8872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0473    2.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4240    0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    2.2793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    2.9277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    2.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    1.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871   -0.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    0.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000    0.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3270    1.7060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800    1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    0.3687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712   -1.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454   -0.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -0.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -1.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31408

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
215

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGgAACAAADwCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethanol

>  <PUBCHEM_IUPAC_NAME>
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ROKSAUSPJGWCSM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
166.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC=C(C1C2)CCO)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CC=C(C1C2)CCO)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
3  6  3
4  5  3

$$$$
