188977
  -OEChem-10112121012D

 37 38  0     1  0  0  0  0  0999 V2000
    4.2690    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11  2  1  1  0  0  0
  2 13  1  0  0  0  0
  7  3  1  1  0  0  0
  3 27  1  0  0  0  0
  8  4  1  6  0  0  0
  4 28  1  0  0  0  0
  9  5  1  6  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  1  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
188977

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
268

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMwCIAABgCAAiBCAAACAAAgAAAIiAAACIgZNiKAMRiicAAlwAEPqAfA4CwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol

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

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-benzoxy-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GKHCBYYBLTXYEV-UJPOAAIJSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
270.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
270.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.11033829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  12  5
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
11  2  5
7  3  5
8  4  6
9  5  6

$$$$
