70180156
  -OEChem-04252411032D

 52 51  0     1  0  0  0  0  0999 V2000
    2.3426    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    5.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    6.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    9.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    7.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    6.4300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    6.4300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2087    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4766    6.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4766    7.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2087    7.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6106    8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    6.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3058    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9039    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    8.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    7.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    9.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    9.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967    5.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167    6.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368    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  1  0  0  0
  2 34  1  0  0  0  0
 15  3  1  6  0  0  0
  3 35  1  0  0  0  0
 17  4  1  6  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  6  0  0  0
  8 49  1  0  0  0  0
 23  9  1  6  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  6  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  1  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 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  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>
(2R,4S)-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>
(2R,4S)-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_MARKUP>
(2<I>R</I>,4<I>S</I>)-pentane-1,2,3,4,5-pentol;<I>N</I>-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
(2R,4S)-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;(2R,4S)-pentane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,4S)-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>
373.15841068

> <PUBCHEM_MOLECULAR_FORMULA>
C13H27NO11

> <PUBCHEM_MOLECULAR_WEIGHT>
373.35

> <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>
373.15841068

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$