87839
 OpenBabel05082101102D

 27 28  0  0  1  0  0  0  0  0999 V2000
    4.9802   -1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941    0.1225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5353    1.0885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2719    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151   -0.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5685    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -0.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    1.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    2.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.1630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -1.0437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    0.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    0.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    1.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -1.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -1.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -0.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4268   -0.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6956    1.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728    1.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -2.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  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 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  1  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  1  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 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
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87839

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
215

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEgAAIEAOAwFAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,5<I>S</I>)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

>  <PUBCHEM_IUPAC_NAME>
(1S,2S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
WONIGEXYPVIKFS-YIZRAAEISA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(C2CC1C2(C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@@H]([C@H]2C[C@@H]1C2(C)C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <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>
6  1  6
3  12  5
4  13  6

$$$$
