134688339
 OpenBabel05082101102D

 31 33  0  0  1  0  0  0  0  0999 V2000
    6.8802   -1.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401    1.0924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9813    0.1265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2666    0.4741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6086   -0.4656    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5035    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    0.5836    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3802   -0.3824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2732    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601    1.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -0.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    1.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241   -0.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    2.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    2.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309    0.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    1.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.7310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8151    0.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    1.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    1.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5002   -1.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -2.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -2.6947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -2.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
134688339

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
268

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMEAAAwAAAAAAAQAAAAAAAAGgAACAAADRSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAOgAAAAAAAAADAAAYAADAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,7S)-5,9-dimethyltricyclo[5.2.1.02,6]dec-4-en-8-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,7S)-5,9-dimethyl-8-tricyclo[5.2.1.02,6]dec-4-enol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,7<I>S</I>)-5,9-dimethyltricyclo[5.2.1.0<SUP>2,6</SUP>]dec-4-en-8-ol

>  <PUBCHEM_IUPAC_NAME>
(1S,7S)-5,9-dimethyltricyclo[5.2.1.02,6]dec-4-en-8-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,7S)-5,9-dimethyltricyclo[5.2.1.02,6]dec-4-en-8-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,7S)-5,9-dimethyltricyclo[5.2.1.02,6]dec-4-en-8-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O/c1-6-3-4-8-9-5-10(11(6)8)12(13)7(9)2/h3,7-13H,4-5H2,1-2H3/t7?,8?,9-,10+,11?,12?/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
JPUCFBUQBMPIGY-FHXMXALBSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
178.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC(C1O)C3C2CC=C3C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1[C@H]2C[C@H](C1O)C3C2CC=C3C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
8  1  3
2  14  5
3  15  5
4  9  3
5  10  3
7  12  3

$$$$
