23665404
  -OEChem-11232504042D

 17 12  0     0  0  0  0  0  0999 V2000
    6.2089    1.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.3429    1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    4.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    6.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783    4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    3.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23665404

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
34.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAOCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACAgAACCAAAAAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;acetate;trihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;acetate;trihydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;acetate;trihydrate

> <PUBCHEM_IUPAC_NAME>
sodium;acetate;trihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;ethanoate;trihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;acetate;trihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H4O2.Na.3H2O/c1-2(3)4;;;;/h1H3,(H,3,4);;3*1H2/q;+1;;;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
AYRVGWHSXIMRAB-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
136.03476767

> <PUBCHEM_MOLECULAR_FORMULA>
C2H9NaO5

> <PUBCHEM_MOLECULAR_WEIGHT>
136.08

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

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

> <PUBCHEM_CACTVS_TPSA>
43.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.03476767

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
