643941
  -OEChem-04182423562D

 17 16  0     0  0  0  0  0  0999 V2000
    6.3301   -0.1900    0.0000 O   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
    2.8660   -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
    2.0000    1.3100    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
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.3926    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
    3.7320   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7731    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
    4.1996    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643941

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
64.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAEAAAgAAAAAAQAAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-hex-3-enal

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-hexenal

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-hex-3-enal

> <PUBCHEM_IUPAC_NAME>
(Z)-hex-3-enal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-hex-3-enal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-hex-3-enal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-

> <PUBCHEM_IUPAC_INCHIKEY>
GXANMBISFKBPEX-ARJAWSKDSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
98.073164938

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
98.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=O

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
98.073164938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$