49818211
  -OEChem-04262409012D

 26 25  0     1  0  0  0  0  0999 V2000
    1.8058    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.8100    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    3.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1350    4.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2690    5.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030    5.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    4.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    3.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  7  2  1  6  0  0  0
  2 22  1  0  0  0  0
  9  3  1  1  0  0  0
  3 23  1  0  0  0  0
 10  4  1  1  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  6  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49818211

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
132

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYAAALAAgAAAAAAAAAAAAAAAAAAAIAIAAADEAIAgAAEQAAHEACRAAHwYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H13NO4.ClH/c8-2-3-5(10)6(11)4(9)1-7-3;/h3-11H,1-2H2;1H/t3-,4+,5+,6+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZJIHMALTJRDNQI-BTVCFUMJSA-N

> <PUBCHEM_EXACT_MASS>
199.0611356

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
199.63

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

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

> <PUBCHEM_CACTVS_TPSA>
93

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.0611356

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  2  6
9  3  5
10  4  5
8  12  6

$$$$