57449163
  -OEChem-10112120512D

 24 23  0     1  0  0  0  0  0999 V2000
    5.1350   -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
    4.2690    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -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
    8.5991   -0.2500    0.0000 O   0  0  0  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
    6.0010    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  2  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
    7.7331    0.2500    0.0000 C   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
    6.5380    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.5600    0.0000 H   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
    3.0044   -0.7249    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
    4.5981   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    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
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 19  1  0  0  0  0
  8  2  1  1  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
 10  4  1  6  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  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  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57449163

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
138

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexanal

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexanal

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>R</I>)-2,3,4,5,6-pentahydroxyhexanal

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R)-2,3,4,5,6-pentakis(oxidanyl)hexanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexanal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GZCGUPFRVQAUEE-OBOOZECYSA-N

> <PUBCHEM_XLOGP3>
-2.9

> <PUBCHEM_EXACT_MASS>
180.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
180.16

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

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.06338810

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  6
8  2  5
9  3  3
10  4  6

$$$$
