Mrv1718003261816292D          

 22 22  0  0  0  0            999 V2000
    1.0657    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    0.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3631    1.1161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0776    0.7036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0776   -0.1213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8934   -1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -0.5338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6112   -1.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920   -0.8793    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.1671   -1.1658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -1.0226    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0657    1.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    1.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920    1.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920   -0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059   -1.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -0.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    1.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776    1.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    0.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920    0.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -1.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  6  1  6  0  0  0
  8  6  1  0  0  0  0
  7 10  1  1  0  0  0
 11  9  2  0  0  0  0
 11 10  2  0  0  0  0
 12  1  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
 16  6  1  0  0  0  0
  2 17  1  0  0  0  0
  7 17  1  0  0  0  0
  2 18  1  6  0  0  0
  3 19  1  1  0  0  0
  4 20  1  6  0  0  0
  5 21  1  1  0  0  0
 22  6  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <DATABASE_ID>
DB03286

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N4O6/c8-6(16)7(10-11-9)5(15)4(14)3(13)2(1-12)17-7/h2-6,12-16H,1,8H2/t2-,3-,4+,5-,6?,7+/m1/s1

> <INCHI_KEY>
LAKOUYZWWLMCSL-JBFGQTLDSA-N

> <FORMULA>
C7H14N4O6

> <MOLECULAR_WEIGHT>
250.2093

> <EXACT_MASS>
250.0913342

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.72801880118761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-[amino(hydroxy)methyl]-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-3.0390955673333333

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.538916282933325

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.915966339841455

> <JCHEM_PKA_STRONGEST_BASIC>
7.50974661064142

> <JCHEM_POLAR_SURFACE_AREA>
165.82999999999998

> <JCHEM_REFRACTIVITY>
51.3032

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-[amino(hydroxy)methyl]-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03286

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00899

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
C-(1-Azido-Alpha-D-Glucopyranosyl) Formamide

$$$$