22045970
  -OEChem-05122408312D

 24 19  0     1  0  0  0  0  0999 V2000
    3.5006    1.1828    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.7188    0.5593    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006    2.1828    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9413    3.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0376    1.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0376    4.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503    5.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    1.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.6828    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7439    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    2.2078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    3.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    2.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.9506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    1.9506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    4.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    4.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    6.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    6.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  CHG  3   1   2   2  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
22045970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
122

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAAAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAAAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;2-aminobutanedioate;trihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;2-aminobutanedioate;trihydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;2-aminobutanedioate;trihydrate

> <PUBCHEM_IUPAC_NAME>
calcium;2-aminobutanedioate;trihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;2-azanylbutanedioate;trihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;2-aminosuccinate;trihydrate

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

> <PUBCHEM_IUPAC_INCHIKEY>
DQPCESFUQXWBMX-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
225.0161425

> <PUBCHEM_MOLECULAR_FORMULA>
C4H11CaNO7

> <PUBCHEM_MOLECULAR_WEIGHT>
225.21

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

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
225.0161425

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  9  3

$$$$