92874
 OpenBabel05082101102D

 25 26  0  0  1  0  0  0  0  0999 V2000
    4.9802   -1.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    0.9242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7941   -0.0417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2719    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    1.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -0.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    2.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    1.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -1.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -1.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -0.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    0.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    1.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4268   -0.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6956    1.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728    1.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  1  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  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 10  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92874

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
248

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiEAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,5<I>S</I>)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

>  <PUBCHEM_IUPAC_NAME>
(1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
DCSCXTJOXBUFGB-JGVFFNPUSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
150.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C2CC1C2(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)[C@H]2C[C@@H]1C2(C)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>
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>
3  12  6
4  13  5

$$$$
