70180156
  -OEChem-05211323342D

 52 51  0     1  0  0  0  0  0999 V2000
    4.0010    7.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.7400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1350    9.2400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2690    7.7400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1350    7.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0010    8.7400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1350    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8671    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    9.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    6.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    5.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   10.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   11.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   12.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   11.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 13  2  1  6  0  0  0
  2 34  1  0  0  0  0
 15  3  1  1  0  0  0
  3 35  1  0  0  0  0
 17  4  1  1  0  0  0
  4 36  1  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  1  0  0  0  0
  7 48  1  0  0  0  0
 22  8  1  1  0  0  0
  8 49  1  0  0  0  0
 23  9  1  1  0  0  0
  9 50  1  0  0  0  0
 10 24  1  0  0  0  0
 10 51  1  0  0  0  0
 11 25  1  0  0  0  0
 11 52  1  0  0  0  0
 14 12  1  1  0  0  0
 12 19  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  6  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70180156

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEAAAAAAAAAAAAIAIAAATEAIAgAAHQAAHFgCXAAHwcAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4R)-pentane-1,2,3,4,5-pentol;N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4R)-pentane-1,2,3,4,5-pentol;N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide

> <PUBCHEM_IUPAC_NAME>
(2S,4R)-pentane-1,2,3,4,5-pentol;N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide;(2S,4R)-pentane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4R)-pentane-1,2,3,4,5-pentol;N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15NO6.C5H12O5/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;6-1-3(8)5(10)4(9)2-7/h4-8,10,12-14H,2H2,1H3,(H,9,11);3-10H,1-2H2/t4-,5-,6-,7-,8+;3-,4+,5?/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
NIXDRVAIGAXYCL-QSDKEYNBSA-N

> <PUBCHEM_EXACT_MASS>
373.158411

> <PUBCHEM_MOLECULAR_FORMULA>
C13H27NO11

> <PUBCHEM_MOLECULAR_WEIGHT>
373.35358

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1O)CO)O)O.C(C(C(C(CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O.C([C@H](C([C@H](CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
220

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.158411

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  12  5
16  18  6
13  2  6
15  3  5
17  4  5
22  8  5
23  9  5

$$$$