517045
 OpenBabel05082101102D

  8  6  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    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
    2.3100    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
517045

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
34.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAAAACAgAACCAAAAAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;acetate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;acetate

>  <PUBCHEM_IUPAC_NAME>
sodium;acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;acetate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
VMHLLURERBWHNL-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
82.003074

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H3NaO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
82.03

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

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

>  <PUBCHEM_CACTVS_TPSA>
40.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
82.003074

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  2  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
