20264319
  -OEChem-04262408272D

 17 14  0     1  0  0  0  0  0999 V2000
    1.2503    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5006    3.6828    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.7188    3.0593    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1204    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006    4.6828    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9413    6.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    4.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    4.1828    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7439    5.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188    5.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    4.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    5.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    5.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  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  3   2   2   3  -1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
20264319

> <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>
AAADcYBiOAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACCjBgAQACABAAAAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAAAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;2-aminobutanedioate;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;2-aminobutanedioate;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;2-aminobutanedioate;hydrobromide

> <PUBCHEM_IUPAC_NAME>
calcium;2-aminobutanedioate;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;2-azanylbutanedioate;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;2-aminosuccinate;hydrobromide

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

> <PUBCHEM_IUPAC_INCHIKEY>
JDJXAIRZMUBJMR-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
250.91061

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6BrCaNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
252.08

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)[O-])N)C(=O)[O-].[Ca+2].Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)[O-])N)C(=O)[O-].[Ca+2].Br

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.91061

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  7  3

$$$$