446548
  -OEChem-04252413412D

 25 24  0     1  0  0  0  0  0999 V2000
    3.7690    0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    1.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -1.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  2  0  0  0  0
 10  6  1  1  0  0  0
  6 20  1  0  0  0  0
  6 21  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
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446548

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
158

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCzhgAYACABAAgAIAACQCAAAAAAAAAAAAIGAAAADEBIAgAAAQAAEEAABAAG4fAVAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-5,5,6-trihydroxy-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-5,5,6-trihydroxyhexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-5,5,6-trihydroxyhexanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-5,5,6-trihydroxyhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-5,5,6-tris(oxidanyl)hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-5,5,6-trihydroxy-hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H13NO5/c7-4(5(9)10)1-2-6(11,12)3-8/h4,8,11-12H,1-3,7H2,(H,9,10)/t4-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KWRAXDLDCAGZRI-SCSAIBSYSA-N

> <PUBCHEM_XLOGP3>
-4.7

> <PUBCHEM_EXACT_MASS>
179.07937252

> <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
179.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(CO)(O)O)C(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(CO)(O)O)[C@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.07937252

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  6  5

$$$$