23424000
 OpenBabel05082101102D

 20 19  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.8958    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.2266    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3692    2.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -2.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910   -2.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.0521    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5032    1.0521    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6942   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    0.7421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813    0.9695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    1.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9062    2.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -2.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
23424000

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
237

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOCAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgCIAADQCAIAAAAgIAAACABAAEgBFAAAIAACUAAFwAALIQJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-olate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-olate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2<I>H</I>-furan-3-olate

>  <PUBCHEM_IUPAC_NAME>
sodium;2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-olate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-[1,2-bis(oxidanyl)ethyl]-4-oxidanyl-5-oxidanylidene-2H-furan-3-olate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-(1,2-dihydroxyethyl)-4-hydroxy-5-keto-2H-furan-3-olate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
PPASLZSBLFJQEF-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
198.014032

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H7NaO6

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.11

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+]

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.014032

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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  4  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
9  3  3
8  10  3

$$$$
