161676
 OpenBabel05082101102D

 28 30  0  0  1  0  0  0  0  0999 V2000
    2.0078   -2.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -0.2013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2666    0.7384    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9813    0.3907    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2401    1.3566    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5035    2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -0.8113    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3802   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241   -0.7351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    1.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    0.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095    1.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    2.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    2.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -1.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853   -0.7067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9742   -0.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2330    0.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340    1.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    1.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    0.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -0.8021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  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 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
161676

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
211

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMGAAAwAAAAAAAYAAAAAAAAGgAAAAAADQCggAIAAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCOgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tricyclo[5.2.1.02,6]decane-3-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
3-tricyclo[5.2.1.02,6]decanecarboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
tricyclo[5.2.1.0<SUP>2,6</SUP>]decane-3-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
tricyclo[5.2.1.02,6]decane-3-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tricyclo[5.2.1.02,6]decane-3-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tricyclo[5.2.1.02,6]decane-3-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O/c12-6-9-3-4-10-7-1-2-8(5-7)11(9)10/h6-11H,1-5H2

>  <PUBCHEM_IUPAC_INCHIKEY>
USPJNXWHVJTDJW-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>
C1CC2CC1C3C2C(CC3)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2CC1C3C2C(CC3)C=O

>  <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>
5

>  <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  10  3
4  8  3
5  9  3
7  12  3

$$$$
