86114
 OpenBabel05082101102D

 34 35  0  0  1  0  0  0  0  0999 V2000
    2.2620   -1.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    0.0994    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3124    1.0654    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6808   -0.4926    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5758    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113    0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947   -0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9525   -1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773    1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    0.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -0.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    2.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626    2.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    1.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    0.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -2.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -1.5594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -1.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625   -1.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -0.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873    0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143    1.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    1.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634   -2.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402   -2.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402   -1.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -0.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -1.7242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 34  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  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  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  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
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86114

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
313

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYIAAAAgAAAAAAAAAAAAAAAAGgAACAAADwCggAICAAAAAgCAAgBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-isopropenyl-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)methanol

>  <PUBCHEM_IUPAC_CAS_NAME>
[5,6-dimethyl-1-(1-methylethenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(5,6-dimethyl-1-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)methanol

>  <PUBCHEM_IUPAC_NAME>
(5,6-dimethyl-1-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)methanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5,6-dimethyl-1-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)methanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1-isopropenyl-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)methanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O/c1-8(2)13-6-11(5-12(13)7-14)9(3)10(13)4/h11-12,14H,1,5-7H2,2-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MLDAJXVVSUEALX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
192.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2(CC1CC2CO)C(=C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2(CC1CC2CO)C(=C)C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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  5  3
3  6  3
4  10  3

$$$$
