16666733
  -OEChem-04282423562D

 29 29  0     1  0  0  0  0  0999 V2000
    5.1350   -0.8450    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
    2.5369   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    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
    3.4030   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.1550    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
    6.2471   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  1  0  0  0
  2 23  1  0  0  0  0
  8  3  1  6  0  0  0
  3 24  1  0  0  0  0
  9  4  1  1  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16666733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
163

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACQAAFAAADAAHA4KQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5R)-2-(2-hydroxypropyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5R)-2-(2-hydroxypropyl)oxane-3,4,5-triol

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

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5R)-2-(2-hydroxypropyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5R)-2-(2-oxidanylpropyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5R)-2-(2-hydroxypropyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O5/c1-4(9)2-6-8(12)7(11)5(10)3-13-6/h4-12H,2-3H2,1H3/t4?,5-,6+,7+,8+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KOGFZZYPPGQZFZ-QVAPDBTGSA-N

> <PUBCHEM_XLOGP3_AA>
-1.8

> <PUBCHEM_EXACT_MASS>
192.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
192.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1C(C(C(CO1)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
90.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

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

$$$$
