11579
 OpenBabel05082101102D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11579

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
106

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAACCAAAAgAIAICQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAACLAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-oxopentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-oxopentanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-oxopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
4-oxopentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanylidenepentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ketovaleric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)

>  <PUBCHEM_IUPAC_INCHIKEY>
JOOXCMJARBKPKM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.5

>  <PUBCHEM_EXACT_MASS>
116.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
116.11

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <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

$$$$
