Mrv0541 02231219192D          

 12 12  0  0  1  0            999 V2000
    9.6853   -6.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853   -6.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9709   -5.7198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9709   -7.3698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2564   -6.1323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2564   -6.9573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9709   -8.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5419   -7.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5419   -5.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584   -5.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834   -5.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084   -5.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  4  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  6  0  0  0
  3 10  1  6  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002030

> <DATABASE_NAME>
bmdb

> <SMILES>
NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,8-11H,1-2,7H2/t3-,4-,5+,6-/m1/s1

> <INCHI_KEY>
IXZISFNWUWKBOM-ARQDHWQXSA-N

> <FORMULA>
C6H13NO5

> <MOLECULAR_WEIGHT>
179.1711

> <EXACT_MASS>
179.079372531

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.43334832775998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-(aminomethyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-2.864881114666667

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.674780905499912

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.705619047448298

> <JCHEM_PKA_STRONGEST_BASIC>
8.166097195486996

> <JCHEM_POLAR_SURFACE_AREA>
116.17

> <JCHEM_REFRACTIVITY>
38.018299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R)-2-(aminomethyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002030

> <GENERIC_NAME>
Fructosamine

> <SYNONYMS>
1-Amino-1-deoxy-D-fructose; D-Isoglucosamine

$$$$