2724059
 OpenBabel05082101102D

 16 14  0  0  0  0  0  0  0  0999 V2000
    6.3301    0.2500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 O   0  5  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
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    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   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
2724059

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
119

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACCAAAAAAIAICQCAIAAAAAAAAAAAFAAAAAABAAAAAAAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;3-methyl-2-oxo-butanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;3-methyl-2-oxobutanoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;3-methyl-2-oxobutanoate

>  <PUBCHEM_IUPAC_NAME>
sodium;3-methyl-2-oxobutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;3-methyl-2-oxidanylidene-butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-keto-3-methyl-butyrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
WIQBZDCJCRFGKA-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
138.029288

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H7NaO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)C(=O)[O-].[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)C(=O)[O-].[Na+]

>  <PUBCHEM_CACTVS_TPSA>
57.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.029288

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  3  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
