62447
  -OEChem-11232503302D

 32 31  0     0  0  0  0  0  0999 V2000
   11.5263   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5600    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 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  3  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62447

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
116

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAAAAEgAAAIAAQAAAAAAgAAIAYMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
undec-2-enal

> <PUBCHEM_IUPAC_CAS_NAME>
2-undecenal

> <PUBCHEM_IUPAC_NAME_MARKUP>
undec-2-enal

> <PUBCHEM_IUPAC_NAME>
undec-2-enal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
undec-2-enal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
undec-2-enal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PANBRUWVURLWGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
168.151415257

> <PUBCHEM_MOLECULAR_FORMULA>
C11H20O

> <PUBCHEM_MOLECULAR_WEIGHT>
168.28

> <PUBCHEM_SMILES>
CCCCCCCCC=CC=O

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCCCCCCC=CC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.151415257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  1

$$$$
