9020
 OpenBabel05082101102D

 14 11  0  0  0  0  0  0  0  0999 V2000
    8.0622    0.2500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  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
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
9020

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
81.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgODAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAAACAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABAAAAAAAAAEAAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;butanedioate

>  <PUBCHEM_IUPAC_CAS_NAME>
disodium;butanedioate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;butanedioate

>  <PUBCHEM_IUPAC_NAME>
disodium;butanedioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;butanedioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;succinate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;/q;2*+1/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
ZDQYSKICYIVCPN-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
161.990497

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H4Na2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.05

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

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

>  <PUBCHEM_CACTVS_TPSA>
80.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.990497

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
