440968
 OpenBabel05082101102D

 26 27  0  0  1  0  0  0  0  0999 V2000
    5.4490   -0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089    0.9242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0501   -0.0417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5723    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150    0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    1.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -0.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    2.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    1.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    1.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.6968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    0.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    1.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -1.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590   -1.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -0.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -1.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -2.5264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -1.8852    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  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  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>
440968

>  <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>
AAADceBwAAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgEAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,5<I>S</I>)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

>  <PUBCHEM_IUPAC_NAME>
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
GRWFGVWFFZKLTI-IUCAKERBSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
136.125201

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2CC1C2(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@H]2C[C@@H]1C2(C)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.125201

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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  11  6
3  12  5

$$$$
