1201528
 OpenBabel05082101102D

 25 26  0  0  1  0  0  0  0  0999 V2000
    5.5530   -2.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600    1.1891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5188    0.2232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9966    2.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689   -0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    2.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -0.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788    2.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097    2.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    1.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075    0.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    1.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638    1.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515   -0.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  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  7  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  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1201528

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
225

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGgAAAAAADwCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAYMIiECPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enecarboxaldehyde

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
KMRMUZKLFIEVAO-RKDXNWHRSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
150.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC=C(C1C2)C=O)C

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

$$$$
