29025
 OpenBabel05082101102D

 25 26  0  0  1  0  0  0  0  0999 V2000
    3.2040   -1.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    0.9242    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3901   -0.0417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9123    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    2.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    1.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -1.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5990   -1.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -0.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    0.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450    1.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -0.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    1.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    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  0  0  0  0
  4  5  1  0  0  0  0
  4  9  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 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>
29025

>  <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>
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

>  <PUBCHEM_IUPAC_NAME>
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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

>  <PUBCHEM_IUPAC_INCHIKEY>
DCSCXTJOXBUFGB-UHFFFAOYSA-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)C2CC1C2(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>
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>
3  5  3
4  5  3

$$$$
