440080
  -OEChem-10171318422D

 66 68  0     1  0  0  0  0  0999 V2000
    7.6234    1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061   -0.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    1.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    2.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721   -1.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -1.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106    0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    0.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740   -1.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740   -3.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061   -4.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5561    4.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2486    2.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    3.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3381   -4.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    0.5779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0149   -0.0648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8629    0.4651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2553    2.3174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6210    1.4354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3217    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    1.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8831    1.4600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6061   -1.1881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6412    2.4303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7400   -1.6881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7400   -2.6881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6061   -3.1881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4721   -2.6881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8981    3.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2638    2.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3381   -3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463   -0.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3309    0.8718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788    2.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    0.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    1.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254    0.8893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -0.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    3.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400   -1.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400   -3.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1430   -3.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -2.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966    2.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    3.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758    2.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7269    2.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4591   -1.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    2.8265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    2.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2787    0.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9487   -3.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5502   -2.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195   -0.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298    0.8016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740   -3.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -4.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    4.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6471    2.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -4.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
 17  2  1  6  0  0  0
 25  2  1  1  0  0  0
 20  3  1  1  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  1  0  0  0  0
  5 30  1  0  0  0  0
 18  6  1  6  0  0  0
  6 52  1  0  0  0  0
 19  7  1  1  0  0  0
  7 55  1  0  0  0  0
 23  8  1  1  0  0  0
  8 58  1  0  0  0  0
 24  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
 14 32  1  0  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 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  6  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 33  1  1  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 30 34  1  6  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440080

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAASJAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VAWYEUIPHLMNNF-OESPXIITSA-N

> <PUBCHEM_XLOGP3>
-5.5

> <PUBCHEM_EXACT_MASS>
504.169035

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O16

> <PUBCHEM_MOLECULAR_WEIGHT>
504.43708

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)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@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
269

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.169035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

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

$$$$
