11579
 Wcorina  10100417213D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 16 15  0     0  0  0  0  0  0999 V2000
   -3.3413   -2.4572    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.3381    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -0.5939   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -2.2755   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.7753    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -3.0467    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -4.5535   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -2.5263   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -2.5358    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.5150   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -0.5245    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718   -4.9113   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -4.9075    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -4.9317    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    1.7888    0.0037 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>
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>
116.11522

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$