5354899
  -OEChem-06191321462D

 35 34  0     0  0  0  0  0  0999 V2000
    2.0000   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3200    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>
(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>
182.30248

> <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

$$$$