439262
  -OEChem-09071709552D

 66 68  0     1  0  0  0  0  0999 V2000
    7.7331   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309   -1.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013    0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
 23  2  1  1  0  0  0
 21  3  1  1  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 26  1  0  0  0  0
  5 32  1  0  0  0  0
 18  6  1  1  0  0  0
  6 54  1  0  0  0  0
 19  7  1  6  0  0  0
  7 55  1  0  0  0  0
 24  8  1  6  0  0  0
  8 58  1  0  0  0  0
 25  9  1  6  0  0  0
  9 59  1  0  0  0  0
 27 10  1  1  0  0  0
 10 60  1  0  0  0  0
 28 11  1  6  0  0  0
 11 61  1  0  0  0  0
 29 12  1  1  0  0  0
 12 62  1  0  0  0  0
 13 31  1  0  0  0  0
 13 63  1  0  0  0  0
 32 14  1  1  0  0  0
 14 64  1  0  0  0  0
 15 33  1  0  0  0  0
 15 65  1  0  0  0  0
 16 34  1  0  0  0  0
 16 66  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  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 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 31  1  1  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 29  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 33  1  6  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 32  1  0  0  0  0
 29 47  1  0  0  0  0
 30 34  1  1  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[(2R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14?,15?,16+,17+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FYGDTMLNYKFZSV-URKRLVJHSA-N

> <PUBCHEM_XLOGP3_AA>
-6.9

> <PUBCHEM_EXACT_MASS>
504.169

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O16

> <PUBCHEM_MOLECULAR_WEIGHT>
504.438

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
269

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.169

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
27  10  5
28  11  6
29  12  5
32  14  5
17  35  3
23  2  5
20  31  5
22  40  3
26  33  6
21  3  5
30  34  5
18  6  5
19  7  6
24  8  6
25  9  6

$$$$