6430180
 OpenBabel05082101102D

 35 34  0  0  0  0  0  0  0  0999 V2000
    2.0000   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -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
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8700    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  2  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  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6430180

>  <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>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-dodec-4-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4-dodecenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-dodec-4-enal

>  <PUBCHEM_IUPAC_NAME>
(Z)-dodec-4-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-dodec-4-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-dodec-4-enal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-9,12H,2-7,10-11H2,1H3/b9-8-

>  <PUBCHEM_IUPAC_INCHIKEY>
MMCDSVCBSAMNPL-HJWRWDBZSA-N

>  <PUBCHEM_XLOGP3_AA>
4.1

>  <PUBCHEM_EXACT_MASS>
182.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC=CCCC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC/C=C\CCC=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

$$$$
