8736
 OpenBabel05082101102D

 15 12  0  0  1  0  0  0  0  0999 V2000
    8.0622    0.4050    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  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  4   1   1   2   1   4  -1   6  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
8736

>  <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>
AAADcYBgODAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;2-hydroxybutanedioate

>  <PUBCHEM_IUPAC_CAS_NAME>
disodium;2-hydroxybutanedioate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;2-hydroxybutanedioate

>  <PUBCHEM_IUPAC_NAME>
disodium;2-hydroxybutanedioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;2-oxidanylbutanedioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;2-hydroxysuccinate

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

>  <PUBCHEM_IUPAC_INCHIKEY>
WPUMTJGUQUYPIV-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
177.985412

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H4Na2O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.05

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

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

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.985412

>  <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  3  3

$$$$
