Mrv1652302102020362D          

 18 17  0  0  1  0            999 V2000
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  6  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
 13  7  1  0  0  0  0
 14  1  1  0  0  0  0
  3 15  1  1  0  0  0
  4 16  1  6  0  0  0
  5 17  1  1  0  0  0
  6 18  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0063709

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(=N/O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO6/c8-2-4(10)6(12)5(11)3(9)1-7-13/h1,3-6,8-13H,2H2/b7-1+/t3-,4+,5+,6+/m0/s1

> <INCHI_KEY>
FQDOAQMGAIINEJ-LJVFLWCUSA-N

> <FORMULA>
C6H13NO6

> <MOLECULAR_WEIGHT>
195.171

> <EXACT_MASS>
195.074287143

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.00435619898152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6E)-6-(hydroxyimino)hexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-3.5588807770000006

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.679708288827097

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.283123794377961

> <JCHEM_PKA_STRONGEST_BASIC>
1.4177943151694101

> <JCHEM_POLAR_SURFACE_AREA>
133.74

> <JCHEM_REFRACTIVITY>
41.16729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-glucose oxime

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063709

> <GENERIC_NAME>
Glucose oxime

$$$$