21769099
  -OEChem-05102421172D

 25 25  0     1  0  0  0  0  0999 V2000
    6.0010    0.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3865    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.1135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    0.6135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.1135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -1.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.8615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.8615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 22  1  0  0  0  0
  8  2  1  1  0  0  0
  2 23  1  0  0  0  0
  9  3  1  6  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
21769099

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
132

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYAAALAAgAAAAAAAAAAAAAAAAAAAIAIAAADEAIAgAAEQAAHEACRAAHwYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R,5S)-2-(hydroxymethyl)piperidin-1-ium-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R,5S)-2-(hydroxymethyl)piperidin-1-ium-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-2-(hydroxymethyl)piperidin-1-ium-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4R,5S)-2-(hydroxymethyl)piperidin-1-ium-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R,5S)-2-(hydroxymethyl)piperidin-1-ium-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R,5S)-2-methylolpiperidin-1-ium-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4+,5-,6-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LXBIFEVIBLOUGU-JGWLITMVSA-O

> <PUBCHEM_XLOGP3_AA>
-2.3

> <PUBCHEM_EXACT_MASS>
164.09228293

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14NO4+

> <PUBCHEM_MOLECULAR_WEIGHT>
164.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C([NH2+]1)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H]([C@@H]([C@H]([NH2+]1)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
97.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.09228293

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
7  1  6
8  2  5
9  3  6
6  11  5

$$$$