21967
  -OEChem-06201304262D

 39 38  0     1  0  0  0  0  0999 V2000
    7.0609   -0.8517    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.0929   -1.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334    0.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -2.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5641    3.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -0.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -3.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6440    2.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807   -3.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562    1.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -1.8298    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0119   -0.5426    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2839   -2.1388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0288    1.8368    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3328   -1.8298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7720    2.5059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5929   -3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507    2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230    2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198    0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509   -1.2993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8224    1.5321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -2.4363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1823    2.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -0.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -0.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4320    1.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2116    1.8152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248    3.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0558    2.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973   -3.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918    1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
 16  4  1  1  0  0  0
  4 34  1  0  0  0  0
 17  5  1  1  0  0  0
  5 35  1  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7 21  1  0  0  0  0
  7 37  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  2  0  0  0  0
 10 22  1  0  0  0  0
 10 38  1  0  0  0  0
 11 23  1  0  0  0  0
 11 39  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  CHG  3   1   2  12  -1  13  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAgAAAAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgCIAIBQAAIACAAgIAAAAAFAAEgREBYAAAQAQAAF4AAHAADCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxo-furan-2-olate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxo-2-furanolate

> <PUBCHEM_IUPAC_NAME>
calcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxofuran-2-olate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;5-[(1S)-1,2-bis(oxidanyl)ethyl]-3-oxidanyl-4-oxidanylidene-furan-2-olate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-keto-furan-2-olate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-8,10-11H,1H2;/q;;+2/p-2/t2*2-,5?;/m00./s1

> <PUBCHEM_IUPAC_INCHIKEY>
RHXPDRAHMJQEJT-DDZDWLNUSA-L

> <PUBCHEM_EXACT_MASS>
390.011117

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14CaO12

> <PUBCHEM_MOLECULAR_WEIGHT>
390.31036

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C1C(=O)C(=C(O1)[O-])O)O)O.C(C(C1C(=O)C(=C(O1)[O-])O)O)O.[Ca+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C1C(=O)C(=C(O1)[O-])O)O)O.C([C@@H](C1C(=O)C(=C(O1)[O-])O)O)O.[Ca+2]

> <PUBCHEM_CACTVS_TPSA>
220

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.011117

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  26  3
15  27  3
16  4  5
17  5  5

$$$$