18314430
  -OEChem-05112409412D

 16 13  0     1  0  0  0  0  0999 V2000
    7.7331    0.4050    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  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
  8 13  1  0  0  0  0
M  CHG  4   1   1   2  -1   4  -1  16   1
M  END
> <PUBCHEM_COMPOUND_CID>
18314430

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
122

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACCjBgAQACABAAAAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAAAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
potassium;2-aminobutanedioate;hydron

> <PUBCHEM_IUPAC_CAS_NAME>
potassium;2-aminobutanedioate;hydron

> <PUBCHEM_IUPAC_NAME_MARKUP>
potassium;2-aminobutanedioate;hydron

> <PUBCHEM_IUPAC_NAME>
potassium;2-aminobutanedioate;hydron

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
potassium;2-azanylbutanedioate;hydron

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
potassium;2-aminosuccinate;hydron

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

> <PUBCHEM_IUPAC_INCHIKEY>
TXXVQZSTAVIHFD-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
170.99338916

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6KNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
171.19

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

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

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.99338916

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  6  3

$$$$