Mrv0541 05041404292D          

 15 15  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  1  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  3  7  1  6  0  0  0
  8  2  1  0  0  0  0
  4  9  1  6  0  0  0
  6 10  1  6  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  1  0  0  0
  5 14  1  6  0  0  0
  6 15  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02700

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(N)C[C@]([H])(O)[C@@]([H])(CO)O[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/t3-,4+,5-,6+/m1/s1

> <INCHI_KEY>
SNDZDGQLFKEBLF-MOJAZDJTSA-N

> <FORMULA>
C6H13NO4

> <MOLECULAR_WEIGHT>
163.1717

> <EXACT_MASS>
163.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9821733276856022

> <JCHEM_AVERAGE_POLARIZABILITY>
15.94047199002781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,5-diol

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.349126333666667

> <ALOGPS_LOGS>
0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.965160517446913

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.842720962851399

> <JCHEM_PKA_STRONGEST_BASIC>
8.74148013120634

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
36.4838

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02700

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01559

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Deoxy-D-Glucosamine

$$$$