118111
 OpenBabel05082101102D

 31 32  0  0  1  0  0  0  0  0999 V2000
    2.0000   -2.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463    0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.9538    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8473    0.9879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3695    2.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7463    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123    1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   -0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -1.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    0.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873    3.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    2.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    1.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -0.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563   -0.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    0.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6492    1.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8023    2.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -1.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -0.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -0.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -1.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -2.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  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 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  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
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118111

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
250

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGgAAAAAADwCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propanal

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propanal

>  <PUBCHEM_IUPAC_NAME>
3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propionaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O/c1-12(2)10-6-5-9(4-3-7-13)11(12)8-10/h5,7,10-11H,3-4,6,8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DDFGFKGJBOILQZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
178.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.27

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CC=C(C1C2)CCC=O)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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  6  3
4  5  3

$$$$
