2724058
  -OEChem-01230914272D

 19 17  0     1  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Na  0  3  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 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7321    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    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
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  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 11  1  0  0  0  0
  6  9  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 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
2724058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
133

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACCAAAAAAIAICQCAIAAAAAAAAAAAFAAAAAABIAAAAAAAAEAAAAAACIAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium 3-methyl-2-oxo-pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium 3-methyl-2-oxopentanoate

> <PUBCHEM_IUPAC_NAME>
sodium 3-methyl-2-oxopentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium 3-methyl-2-oxo-pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium 2-keto-3-methyl-valerate

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H10O3.Na/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1/fC6H9O3.Na/q-1;m

> <PUBCHEM_EXACT_MASS>
152.044939

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9NaO3

> <PUBCHEM_MOLECULAR_WEIGHT>
152.12363

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

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

> <PUBCHEM_CACTVS_TPSA>
57.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.044939

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
3887826

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
066872740

> <PUBCHEM_SUBSTANCE_SYNONYM>
66872-74-0
EINECS 266-503-4
Sodium DL-3-methyl-2-oxopentanoate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
66872-74-0

> <PUBCHEM_XREF_EXT_ID>
066872740

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=066872740

> <PUBCHEM_CID_ASSOCIATIONS>
2724058  1
47  2
5360545  2

> <PUBCHEM_NONSTANDARDBOND>
1  3  7

> <PUBCHEM_BONDANNOTATIONS>
1  3  4
5  7  3

$$$$