23662274
 Wcorina  10100417223D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 10  9  0     0  0  0  0  0  0999 V2000
   -0.0162    1.3417    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -0.1773    0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -0.5961   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -0.7669    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -2.2737    0.0019 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
   -1.2630   -2.6315   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -2.6276    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381   -2.6519    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    1.7924    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  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
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23662274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
88.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACCAAAAAAIAICQCAIAAAAAAAAAAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-oxopropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-oxopropanoate

> <PUBCHEM_IUPAC_NAME>
sodium;2-oxopropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-oxidanylidenepropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;pyruvate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
DAEPDZWVDSPTHF-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
109.997988

> <PUBCHEM_MOLECULAR_FORMULA>
C3H3NaO3

> <PUBCHEM_MOLECULAR_WEIGHT>
110.043889

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

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

> <PUBCHEM_CACTVS_TPSA>
57.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
109.997988

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_NONSTANDARDBOND>
1  2  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$