161993
 OpenBabel05082101102D

 28 29  0  0  1  0  0  0  0  0999 V2000
    4.3928   -2.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    0.4119    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8733    1.0301    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6145    0.0642    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2418   -0.5278    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1367    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935    0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0134   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192   -1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    1.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    0.4103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326   -0.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738   -0.9726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4545    2.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    2.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    0.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    0.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8222    0.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -0.9945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -1.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    1.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    2.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    2.8152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    2.5153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
161993

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
207

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYIAAAAgAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAACIAChSgAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAMIiMCOgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
3-propyl-2-bicyclo[2.2.1]hept-5-enecarboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O/c1-2-3-10-8-4-5-9(6-8)11(10)7-12/h4-5,7-11H,2-3,6H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RPJGEHBYOXRURE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
164.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1C2CC(C1C=O)C=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1C2CC(C1C=O)C=C2

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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  7  3
3  6  3
4  6  3
5  10  3

$$$$
