440995
 OpenBabel05082101102D

 45 46  0  0  1  0  0  0  0  0999 V2000
    6.8671   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  0  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  1  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  1  0  0  0
 13  4  1  0  0  0  0
 13 20  1  0  0  0  0
 13 25  1  6  0  0  0
 14  1  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  6  0  0  0
 15 22  1  0  0  0  0
 15 27  1  6  0  0  0
 16  5  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  1  0  0  0
 17  6  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  6  0  0  0
 18  7  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  6  0  0  0
 19 23  1  0  0  0  0
 19 31  1  6  0  0  0
 20  8  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  1  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>
440995

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
382

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-2-(hydroxymethyl)-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
GUBGYTABKSRVRQ-QKKXKWKRSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.7

>  <PUBCHEM_EXACT_MASS>
342.116212

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)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](OC([C@@H]([C@H]2O)O)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>
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>
12  1  6
14  1  5
15  22  5
19  23  5
13  4  5
16  5  6
17  6  5
18  7  5
20  8  6
21  9  3

$$$$
