518866
 OpenBabel05082101102D

 15 14  0  0  0  0  0  0  0  0999 V2000
    3.4030   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
518866

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
103

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAACAAAAAgCIAKBSAAIAAAAgIAAACABAAEgAAAAAAAAAQAAAAAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3,7H,1-2H3/b5-3+

>  <PUBCHEM_IUPAC_INCHIKEY>
QDOXLWZSJKZZTE-HWKANZROSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
100.052429

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
100.12

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

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

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.052429

>  <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

$$$$
