60161229
  -OEChem-05092415262D

 15 12  0     0  0  0  0  0  0999 V2000
    0.0000    1.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1962    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
60161229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgCIACDSCAAAAAAAAAAICAAAAEAABAAAAAAAEAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(E)-4-hydroxy-4-oxo-but-2-enoate;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(E)-4-hydroxy-4-oxo-2-butenoate;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(<I>E</I>)-4-hydroxy-4-oxobut-2-enoate;hydrate

> <PUBCHEM_IUPAC_NAME>
sodium;(E)-4-hydroxy-4-oxobut-2-enoate;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(E)-4-oxidanyl-4-oxidanylidene-but-2-enoate;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(E)-4-hydroxy-4-keto-but-2-enoate;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4O4.Na.H2O/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;1H2/q;+1;/p-1/b2-1+;;

> <PUBCHEM_IUPAC_INCHIKEY>
RHZZMUCBMSWAHK-SEPHDYHBSA-M

> <PUBCHEM_EXACT_MASS>
156.00346754

> <PUBCHEM_MOLECULAR_FORMULA>
C4H5NaO5

> <PUBCHEM_MOLECULAR_WEIGHT>
156.07

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=C/C(=O)[O-])\C(=O)O.O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.00346754

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$