44135708
  -OEChem-05092422362D

 20 19  0     0  0  0  0  0  0999 V2000
    4.5981    2.7500    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
    4.5981    1.7500    0.0000 O   0  5  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
    5.4641    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  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   -1.7500    0.0000 C   0  0  0  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
    2.8660   -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
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.7500    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  9  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  3  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
44135708

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwOCAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADASAgAACCAAABACIAqDSCAAACAAgIAAACAEAAEgABBQIIQACEAAEoAAIIQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;1-(6-methyl-2,4-dioxo-pyran-3-ylidene)ethanolate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;1-(6-methyl-2,4-dioxo-3-pyranylidene)ethanolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate

> <PUBCHEM_IUPAC_NAME>
sodium;1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;1-[6-methyl-2,4-bis(oxidanylidene)pyran-3-ylidene]ethanolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;1-(2,4-diketo-6-methyl-pyran-3-ylidene)ethanolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,9H,1-2H3;/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
DSOWAKKSGYUMTF-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
190.02420298

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7NaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
190.13

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

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

> <PUBCHEM_CACTVS_TPSA>
66.4

> <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>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
6  9  1

$$$$