17106
  -OEChem-05302104172D

 23 23  0     1  0  0  0  0  0999 V2000
    4.2690    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6  2  1  6  0  0  0
  2 20  1  0  0  0  0
  7  3  1  6  0  0  0
  3 21  1  0  0  0  0
  8  4  1  1  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  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  6  0  0  0
  9 15  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
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17106

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
139

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SHZGCJCMOBCMKK-DHVFOXMCSA-N

> <PUBCHEM_XLOGP3_AA>
-2.1

> <PUBCHEM_EXACT_MASS>
164.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
164.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
90.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.06847348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

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

$$$$
