167659
  -OEChem-05072423052D

 14 12  0     1  0  0  0  0  0999 V2000
    5.1821   -1.0171    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.1828    0.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -1.4510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5984   -1.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047   -0.0422    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2150    1.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -0.0422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7812    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -0.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    1.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    1.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  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  3   1   2   3  -1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
167659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
118

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;2-hydroxybutanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;2-hydroxybutanedioate

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;2-hydroxybutanedioate

> <PUBCHEM_IUPAC_NAME>
calcium;2-hydroxybutanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;2-oxidanylbutanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;2-hydroxysuccinate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6O5.Ca/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+2/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
OLOZVPHKXALCRI-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
171.9684641

> <PUBCHEM_MOLECULAR_FORMULA>
C4H4CaO5

> <PUBCHEM_MOLECULAR_WEIGHT>
172.15

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

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.9684641

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  2  3

$$$$