16217605
  -OEChem-11030914402D

 45 46  0     1  0  0  0  0  0999 V2000
    6.8671   -0.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271    0.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3181    2.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    1.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6761    0.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    0.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3671    1.8644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -1.1744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -2.1744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.6744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.1744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.1744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1070    0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146    0.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145    1.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196    1.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.8644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -2.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    0.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.2226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776    2.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    3.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560   -0.0021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    2.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    1.0819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 16  1  1  1  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
 13  4  1  1  0  0  0
  4 38  1  0  0  0  0
 15  5  1  6  0  0  0
  5 39  1  0  0  0  0
 17  6  1  6  0  0  0
  6 40  1  0  0  0  0
 18  7  1  1  0  0  0
  7 41  1  0  0  0  0
 19  8  1  1  0  0  0
  8 42  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 21  1  1  0  0  0
 14 26  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  1  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16217605

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
395

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)-3-tetrahydrofuranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-4,5-dihydroxy-2,5-dimethylol-tetrahydrofuran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_NIST_INCHI>
InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12+/m1/s1

> <PUBCHEM_NIST_INCHIKEY>
JCQLYHFGKNRPGE-WJONTELPSA-N

> <PUBCHEM_XLOGP3>
-4.3

> <PUBCHEM_EXACT_MASS>
342.116212

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

> <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@]([C@H]2O)(CO)O)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
190

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
12  1  6
16  1  5
14  21  5
20  23  5
13  4  5
15  5  6
17  6  6
18  7  5
19  8  5

$$$$