68615385
  -OEChem-05112401482D

 48 48  0     1  0  0  0  0  0999 V2000
    4.0010    9.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.4300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1350    8.4300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    9.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    3.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030    9.4300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030    2.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4030    8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   10.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    8.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    7.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    7.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    8.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    1.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   11.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 41  1  0  0  0  0
 13  2  1  6  0  0  0
  2 42  1  0  0  0  0
 15  3  1  1  0  0  0
  3 43  1  0  0  0  0
 16  4  1  1  0  0  0
  4 44  1  0  0  0  0
 17  5  1  1  0  0  0
  5 45  1  0  0  0  0
 18  6  1  6  0  0  0
  6 46  1  0  0  0  0
  7 21  1  0  0  0  0
  7 47  1  0  0  0  0
  8 22  1  0  0  0  0
  8 48  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 21  1  1  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 22  1  1  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68615385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
132

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAAAAAAHgAQCAAACDzhgAYAAALAAgAAAAAAAAAAAAAAAAAAAIAIAAADEAIAgAAEQAAHEACRAAHwYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-2-(hydroxymethyl)piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R,5R)-2-methylolpiperidine-3,4,5-triol;(2R,3R,4R,5S)-2-methylolpiperidine-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H13NO4/c2*8-2-3-5(10)6(11)4(9)1-7-3/h2*3-11H,1-2H2/t3-,4+,5-,6-;3-,4-,5-,6-/m11/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BIGCUVTZTSNKQJ-MHLULTLJSA-N

> <PUBCHEM_EXACT_MASS>
326.16891579

> <PUBCHEM_MOLECULAR_FORMULA>
C12H26N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
326.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(N1)CO)O)O)O.C1C(C(C(C(N1)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O.C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.16891579

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
11  1  6
12  21  5
14  22  5
13  2  6
15  3  5
16  4  5
17  5  5
18  6  6

$$$$