6616
  -OEChem-11232504192D

 26 27  0     1  0  0  0  0  0999 V2000
    3.7147   -0.2226    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1137   -0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    0.7433    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2369    1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -0.8423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    0.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    2.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    1.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -1.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -1.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -0.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -1.7046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936   -1.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2794   -0.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925   -1.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443   -2.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257   -1.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754    0.4245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385    1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 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>
6616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
176

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAACAAgBCAAAAAAAgAAAAAAAAAAgAAAIAAQAAAAAAgAAAAAEAgMAPgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethyl-3-methylene-norbornane

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

> <PUBCHEM_IUPAC_NAME>
2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethyl-3-methylidene-bicyclo[2.2.1]heptane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethyl-3-methylene-norbornane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
CRPUJAZIXJMDBK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
136.125200510

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16

> <PUBCHEM_MOLECULAR_WEIGHT>
136.23

> <PUBCHEM_SMILES>
CC1(C2CCC(C2)C1=C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1(C2CCC(C2)C1=C)C

> <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>
1  5  3
3  6  3

$$$$
