44318676
 OpenBabel05082101102D

 23 22  0  0  1  0  0  0  0  0999 V2000
    6.3415    2.3404    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.9411   -2.3404    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2048    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185   -1.4341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9487   -2.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    1.9178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1672    0.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    0.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4682    1.1173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0997   -0.4407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4417    0.4990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3280   -0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -0.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    1.9383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677   -0.8854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006    1.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -0.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   -0.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753    0.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  1  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  6  0  0  0
 11 15  1  0  0  0  0
 11 19  1  6  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  CHG  4   1   1   2   1   4  -1   6  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
44318676

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
224

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwODAAAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAAAAAAAAGgAAAAAADRSggAIACAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABYAAAACAAAFIAAAAAHLyLCOgAAAAAAAAAAAAAIAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;(1S,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
disodium;(1S,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;(1<I>S</I>,2<I>R</I>,3<I>S</I>,4<I>R</I>)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

>  <PUBCHEM_IUPAC_NAME>
disodium;(1S,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;(1S,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;(1S,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2/t3-,4+,5-,6+;;

>  <PUBCHEM_IUPAC_INCHIKEY>
XRHVZWWRFMCBAZ-PXYBLNDHSA-L

>  <PUBCHEM_EXACT_MASS>
230.016712

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8Na2O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
230.13

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2C(C(C1O2)C(=O)[O-])C(=O)[O-].[Na+].[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H]2[C@@H]([C@@H]([C@@H]1O2)C(=O)[O-])C(=O)[O-].[Na+].[Na+]

>  <PUBCHEM_CACTVS_TPSA>
89.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.016712

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
10  14  5
11  15  5
8  16  5
9  17  6

$$$$
