61130
  -OEChem-12090814572D

 25 26  0     1  0  0  0  0  0999 V2000
    2.3783   -2.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    1.4369    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4487    0.4709    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9709    2.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807   -0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467    0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    1.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -0.1258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    2.9518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    2.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    1.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437   -0.9463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0907   -1.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176   -0.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    0.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836    1.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367    1.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  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
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
61130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAABgAAAAAAAiRAAAAAAAAAAAAAAAGgAAAAAADwCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAYMIiECPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7,7-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enecarboxaldehyde

> <PUBCHEM_IUPAC_NAME>
7,7-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,7-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7,7-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3

> <PUBCHEM_CACTVS_XLOGP>
2.8

> <PUBCHEM_EXACT_MASS>
150.104465

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
150.21756

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.104465

> <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>
24701689

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
LipidMAPS

> <PUBCHEM_EXT_DATASOURCE_REGID>
LMPR01020092

> <PUBCHEM_SUBSTANCE_SYNONYM>
LMPR01020092
Myrtenal

> <PUBCHEM_XREF_EXT_ID>
LMPR01020092

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.lipidmaps.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.lipidmaps.org/data/get_lm_lipids_dbgif.php?LM_ID=LMPR01020092

> <PUBCHEM_CID_ASSOCIATIONS>
61130  1

> <PUBCHEM_BONDANNOTATIONS>
3  2  3
4  2  3

$$$$