21924868
  -OEChem-05072404132D

 48 46  0     1  0  0  0  0  0999 V2000
    3.4035    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    1.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2695    1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5375    1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1350    6.4300    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1355    1.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    6.9300    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0010    6.9300    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6714    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    5.9550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    5.9550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    8.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 36  1  0  0  0  0
  2 14  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  1  0  0  0  0
  3 38  1  0  0  0  0
  4 16  1  0  0  0  0
  4 40  1  0  0  0  0
  5 17  1  0  0  0  0
  5 41  1  0  0  0  0
  6 18  1  0  0  0  0
  6 42  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 20  1  0  0  0  0
  8 46  1  0  0  0  0
  9 21  1  0  0  0  0
  9 47  1  0  0  0  0
 10 22  2  0  0  0  0
 11 23  2  0  0  0  0
 12 24  1  0  0  0  0
 12 48  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 23  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21924868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAIgQgAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxy-2-hexanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one

> <PUBCHEM_IUPAC_NAME>
2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5,6-pentakis(oxidanyl)hexanal;1,3,4,5,6-pentakis(oxidanyl)hexan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2;1,3-6,8-12H,2H2

> <PUBCHEM_IUPAC_INCHIKEY>
PJVXUVWGSCCGHT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
360.12677620

> <PUBCHEM_MOLECULAR_FORMULA>
C12H24O12

> <PUBCHEM_MOLECULAR_WEIGHT>
360.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C=O)O)O)O)O)O.C(C(C(C(C(=O)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(C(C(C=O)O)O)O)O)O.C(C(C(C(C(=O)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
236

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.12677620

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  3
14  2  3
15  3  3
16  4  3
17  5  3
18  6  3
19  7  3

$$$$