637920
 OpenBabel05082101102D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    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
    3.7320    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637920

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
72

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACAAAAAACIAKBSAAAAAAAgAAAICAAAAEgAAAAAAQAAAAAAAAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-pent-3-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-penten-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-pent-3-en-2-one

>  <PUBCHEM_IUPAC_NAME>
(E)-pent-3-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-pent-3-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-pent-3-en-2-one

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

>  <PUBCHEM_IUPAC_INCHIKEY>
LABTWGUMFABVFG-ONEGZZNKSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
84.057515

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H8O

>  <PUBCHEM_MOLECULAR_WEIGHT>
84.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C(=O)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
84.057515

>  <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

$$$$
