5354899
 OpenBabel05082101102D

 35 34  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1200    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 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5354899

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
127

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAAAAEgAAAIAAQAAAAAAgAAIAYMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-dodec-2-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-dodecenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-dodec-2-enal

>  <PUBCHEM_IUPAC_NAME>
(Z)-dodec-2-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-dodec-2-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-dodec-2-enal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10-

>  <PUBCHEM_IUPAC_INCHIKEY>
SSNZFFBDIMUILS-KHPPLWFESA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
182.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC=CC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC/C=C\C=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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

$$$$
