57506890
  -OEChem-04192402162D

 23 19  0     1  0  0  0  0  0999 V2000
    0.0000    3.6550    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    7.3671    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    7.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9  8  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
57506890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
133

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
potassium;(2S)-2-aminobutanedioic acid;dihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
potassium;(2S)-2-aminobutanedioic acid;dihydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
potassium;(2<I>S</I>)-2-aminobutanedioic acid;dihydrate

> <PUBCHEM_IUPAC_NAME>
potassium;(2S)-2-aminobutanedioic acid;dihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
potassium;(2S)-2-azanylbutanedioic acid;dihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
potassium;(2S)-2-aminosuccinic acid;dihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H7NO4.K.2H2O/c5-2(4(8)9)1-3(6)7;;;/h2H,1,5H2,(H,6,7)(H,8,9);;2*1H2/q;+1;;/t2-;;;/m0.../s1

> <PUBCHEM_IUPAC_INCHIKEY>
ARZPTLCWDBMSJH-SQGDDOFFSA-N

> <PUBCHEM_EXACT_MASS>
208.02234356

> <PUBCHEM_MOLECULAR_FORMULA>
C4H11KNO6+

> <PUBCHEM_MOLECULAR_WEIGHT>
208.23

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

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

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.02234356

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  8  5

$$$$