2723872
  -OEChem-11242522112D

 24 24  0     1  0  0  0  0  0999 V2000
    5.1350   -0.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.5205    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.4795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.8718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -0.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -1.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890   -1.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  1  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  9  4  1  6  0  0  0
  4 22  1  0  0  0  0
 10  5  1  6  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 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 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>
2723872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
162

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LKDRXBCSQODPBY-VRPWFDPXSA-N

> <PUBCHEM_XLOGP3_AA>
-2.8

> <PUBCHEM_EXACT_MASS>
180.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
180.16

> <PUBCHEM_SMILES>
C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1C(C(C(C(O1)(CO)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>
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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
