91431
  -OEChem-05052422432D

 27 25  0     1  0  0  0  0  0999 V2000
    2.6350    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0010    4.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    4.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8671    4.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4030    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  8  2  1  6  0  0  0
  2 20  1  0  0  0  0
  9  3  1  6  0  0  0
  3 21  1  0  0  0  0
 10  4  1  1  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  2  0  0  0  0
 11  7  1  1  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91431

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
142

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYAAABAAgAIAAgQgAAAAAAAAAAAAIGAAAADEBYAgAAAQAAHMAABAAH6XAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxy-hexanal;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-azanyl-3,4,5,6-tetrakis(oxidanyl)hexanal;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxy-hexanal;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H13NO5.ClH/c7-3(1-8)5(11)6(12)4(10)2-9;/h1,3-6,9-12H,2,7H2;1H/t3-,4+,5+,6+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
CBOJBBMQJBVCMW-BTVCFUMJSA-N

> <PUBCHEM_EXACT_MASS>
215.0560502

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14ClNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
215.63

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(C=O)N)O)O)O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@@H]([C@H](C=O)N)O)O)O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.0560502

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
8  2  6
9  3  6
10  4  5
11  7  5

$$$$