439503
  -OEChem-12110711302D

 38 39  0     1  0  0  0  0  0999 V2000
    5.1350    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12  2  1  1  0  0  0
  2 14  1  0  0  0  0
  8  3  1  1  0  0  0
  3 28  1  0  0  0  0
  9  4  1  6  0  0  0
  4 29  1  0  0  0  0
 10  5  1  6  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  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  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  1  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439503

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMwDoAABgCAAiBCAAACCAAgIAAIiAAGCIgdNyKEMRqieCClwBEPuAfA4CwOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
-0.9

> <PUBCHEM_EXACT_MASS>
286.105253

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O7

> <PUBCHEM_MOLECULAR_WEIGHT>
286.27782

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.105253

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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_SUBSTANCE_ID>
8143994

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:17814

> <PUBCHEM_SUBSTANCE_SYNONYM>
2(hydroxymethyl)phenyl-beta-D-glucopyranoside
2-(hydroxymethyl)phenyl beta-D-glucopyranoside
CHEBI:17814
Salicoside
salicin

> <PUBCHEM_XREF_EXT_ID>
CHEBI:17814

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17814

> <PUBCHEM_CID_ASSOCIATIONS>
439503  1

> <PUBCHEM_BONDANNOTATIONS>
11  13  5
14  15  8
14  16  8
15  17  8
16  19  8
17  20  8
19  20  8
12  2  5
8  3  5
9  4  6
10  5  6

$$$$