12600
  -OEChem-05102416052D

 28 27  0     1  0  0  0  0  0999 V2000
    6.8671    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 21  1  0  0  0  0
  9  2  1  6  0  0  0
  2 22  1  0  0  0  0
 10  3  1  1  0  0  0
  3 23  1  0  0  0  0
 11  4  1  1  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12600

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
183

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHK7CRAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S,5R,6R)-1,3,4,5,6,7-hexahydroxy-2-heptanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-1,3,4,5,6,7-hexahydroxyheptan-2-one

> <PUBCHEM_IUPAC_NAME>
(3S,4S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4S,5R,6R)-1,3,4,5,6,7-hexakis(oxidanyl)heptan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HSNZZMHEPUFJNZ-QMTIVRBISA-N

> <PUBCHEM_XLOGP3_AA>
-3.9

> <PUBCHEM_EXACT_MASS>
210.07395278

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14O7

> <PUBCHEM_MOLECULAR_WEIGHT>
210.18

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

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

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.07395278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
9  2  6
10  3  5
11  4  5

$$$$