12365893
  -OEChem-11232513282D

 14 13  0     0  0  0  0  0  0999 V2000
    5.4641    0.6900    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
    2.0000   -1.3100    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
    3.7321    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
    3.0781   -1.3926    0.0000 H   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
    1.6900   -0.7731    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
    2.3100   -1.8469    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
    3.7321    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12365893

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
55

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAAAAEgAAAAAAQAAAAAAAAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-pentenal

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3-

> <PUBCHEM_IUPAC_INCHIKEY>
DTCCTIQRPGSLPT-ARJAWSKDSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
84.057514874

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
84.12

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

> <PUBCHEM_CONNECTIVITY_SMILES>
CCC=CC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
84.057514874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$
