10352
  -OEChem-05251301382D

 17 18  0     1  0  0  0  0  0999 V2000
    4.2320   -0.4743    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4909    0.4917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7543    1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007   -0.3583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721    2.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    1.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294   -0.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   -0.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -2.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789    0.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3382   -1.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  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  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10352

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
90.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAAAAAAAAAAAAAAAAAAAAAYIAAAAgAAAAAAAAAAAAAAAAGAAAAAAADQCAAAAAAAAAAACAACBCAAAAAAAgAAAICAAAAAgAAAIAAQAAAAAAgAAIAAMAAAAOAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bicyclo[2.2.1]hept-2-ene

> <PUBCHEM_IUPAC_CAS_NAME>
bicyclo[2.2.1]hept-2-ene

> <PUBCHEM_IUPAC_NAME>
bicyclo[2.2.1]hept-2-ene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bicyclo[2.2.1]hept-2-ene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bicyclo[2.2.1]hept-2-ene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2

> <PUBCHEM_IUPAC_INCHIKEY>
JFNLZVQOOSMTJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
94.07825

> <PUBCHEM_MOLECULAR_FORMULA>
C7H10

> <PUBCHEM_MOLECULAR_WEIGHT>
94.1543

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2CC1C=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2CC1C=C2

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
94.07825

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1  9  3
2  8  3

$$$$