439583
  -OEChem-05302104232D

 24 24  0     1  0  0  0  0  0999 V2000
    4.2690    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  2 20  1  0  0  0  0
  8  3  1  6  0  0  0
  3 21  1  0  0  0  0
 10  4  1  1  0  0  0
  4 22  1  0  0  0  0
 11  5  1  1  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  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 12  1  6  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5S,6S)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R,5S,6S)-6-methyloltetrahydropyran-2,3,4,5-tetrol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WQZGKKKJIJFFOK-SXUWKVJYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
180.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
180.16

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

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

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.06338810

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
7  2  6
8  3  6
10  4  5
11  5  5
9  12  6

$$$$
