440667
  -OEChem-05302104232D

 18 18  0     1  0  0  0  0  0999 V2000
    5.0929   -0.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3328   -0.0877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5929    1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929    1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509   -0.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -1.6798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -1.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  6  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440667

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgAIAICQCAIAAAAAAAAAAAFAAAABEBYIAAQCQAAFIAADAAGKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R)-5-[(1S)-1,2-dihydroxyethyl]tetrahydrofuran-2,3,4-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>R</I>)-5-[(1<I>S</I>)-1,2-dihydroxyethyl]oxolane-2,3,4-trione

> <PUBCHEM_IUPAC_NAME>
(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]oxolane-2,3,4-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R)-5-[(1S)-1,2-dihydroxyethyl]tetrahydrofuran-2,3,4-trione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SBJKKFFYIZUCET-JLAZNSOCSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
174.01643791

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6O6

> <PUBCHEM_MOLECULAR_WEIGHT>
174.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C1C(=O)C(=O)C(=O)O1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.01643791

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  2  6
7  13  5

$$$$
