79044
  -OEChem-11232503562D

 26 27  0     1  0  0  0  0  0999 V2000
    5.4646   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -1.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080    1.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79044

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
186

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAGAAAAAAAAAAgAAAABAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7,7-trimethylbicyclo[4.1.0]hept-2-ene

> <PUBCHEM_IUPAC_CAS_NAME>
3,7,7-trimethylbicyclo[4.1.0]hept-2-ene

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,7,7-trimethylbicyclo[4.1.0]hept-2-ene

> <PUBCHEM_IUPAC_NAME>
3,7,7-trimethylbicyclo[4.1.0]hept-2-ene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7,7-trimethylbicyclo[4.1.0]hept-2-ene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7,7-trimethylbicyclo[4.1.0]hept-2-ene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
IBVJWOMJGCHRRW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
136.125200510

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16

> <PUBCHEM_MOLECULAR_WEIGHT>
136.23

> <PUBCHEM_SMILES>
CC1=CC2C(C2(C)C)CC1

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CC2C(C2(C)C)CC1

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.125200510

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  4  3
3  5  3

$$$$
