10582
  -OEChem-12090815082D

 27 28  0     1  0  0  0  0  0999 V2000
    2.3783   -2.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    1.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4487    0.7742    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9709    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807   -0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170    0.1774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    3.2551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    2.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    1.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437   -0.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0907   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176   -0.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    0.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836    1.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367    1.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -1.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -2.7227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  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  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
10582

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
203

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAABgAAAAAAAiRAAAAAAAAAAAAAAAGgAACAAADwCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEgAAIEAOAwHAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methanol

> <PUBCHEM_IUPAC_CAS_NAME>
(7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methanol

> <PUBCHEM_IUPAC_NAME>
(7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methanol

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3

> <PUBCHEM_CACTVS_XLOGP>
2.3

> <PUBCHEM_EXACT_MASS>
152.120115

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
152.23344

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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_SUBSTANCE_ID>
478426

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
DTP/NCI

> <PUBCHEM_EXT_DATASOURCE_REGID>
408846

> <PUBCHEM_SUBSTANCE_COMMENT>
DTP/NCI from molfile.  Release-June 2007.
Structure Evaluation:Consistent with Molecular Formula.
Deposition record created from database webdb on host dtpiv1.ncifcrf.gov on Feb 22, 2008

> <PUBCHEM_SUBSTANCE_SYNONYM>
NSC408846
PINEN-10-OL, L-2-

> <PUBCHEM_XREF_EXT_ID>
408846

> <PUBCHEM_EXT_DATASOURCE_URL>
http://dtp.nci.nih.gov/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://dtp.nci.nih.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=408846

> <PUBCHEM_CID_ASSOCIATIONS>
10582  1

> <PUBCHEM_BONDANNOTATIONS>
3  2  3
4  2  3

$$$$