60145938
  -OEChem-05241307372D

 19 16  0     1  0  0  0  0  0999 V2000
    5.7331    1.8100    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    4.8671    1.3100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
60145938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
137

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
potassium;2-amino-4-hydroxy-4-oxo-butanoate;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
potassium;2-amino-4-hydroxy-4-oxobutanoate;hydrate

> <PUBCHEM_IUPAC_NAME>
potassium;2-amino-4-hydroxy-4-oxobutanoate;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
potassium;2-azanyl-4-oxidanyl-4-oxidanylidene-butanoate;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
potassium;2-amino-4-hydroxy-4-keto-butyrate;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H7NO4.K.H2O/c5-2(4(8)9)1-3(6)7;;/h2H,1,5H2,(H,6,7)(H,8,9);;1H2/q;+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
RYXUAPZBZMSTCP-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
189.003954

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8KNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
189.20832

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)[O-])N)C(=O)O.O.[K+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)[O-])N)C(=O)O.O.[K+]

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.003954

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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

> <PUBCHEM_BONDANNOTATIONS>
8  7  3

$$$$