296
  -OEChem-04252413222D

 13 12  0     1  0  0  0  0  0999 V2000
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  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
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
296

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
86.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICCAAAAgAIAAiQiAAAAAAAAAAAAAEAAAAAAAQIAAAAQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-3-oxo-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-oxopropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3-oxopropanoic acid

> <PUBCHEM_IUPAC_NAME>
2-methyl-3-oxopropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-oxidanylidene-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-keto-2-methyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
VOKUMXABRRXHAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
102.031694049

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
102.09

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

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

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.031694049

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
4  5  3

$$$$