23721629
  -OEChem-04232413272D

 20 19  0     0  0  0  0  0  0999 V2000
    3.2320    1.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6340    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2   1   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23721629

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwOCAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADASAgAACCAAABACIAKDSCAAACAAgIAAACAEAAEgAABYIAQACAAAEoAAIAQIAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;3-acetyl-6-methyl-pyran-3-ide-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione

> <PUBCHEM_IUPAC_NAME>
sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;3-ethanoyl-6-methyl-pyran-3-ide-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;3-acetyl-6-methyl-pyran-3-ide-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3H,1-2H3;/q-1;+1

> <PUBCHEM_IUPAC_INCHIKEY>
YIOCQGHBBNGBND-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
190.02420298

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7NaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
190.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)[C-](C(=O)O1)C(=O)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)[C-](C(=O)O1)C(=O)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.02420298

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
6

> <PUBCHEM_NONSTANDARDBOND>
1  6  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
2  11  8
2  8  8
6  7  8
6  8  8
7  10  8

$$$$