Mrv0541 02231216502D          

 17 17  0  0  1  0            999 V2000
   -0.6283    1.7262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 O   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    0.8250    0.0000 O   0  0  0  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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  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
    1.2448    1.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6804    3.4200    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  6  0  0  0
  4 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  2  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_ID>
DB03286

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](O)[C@@]1(O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)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+/m0/s1

> <INCHI_KEY>
InChIKey=LAKOUYZWWLMCSL-IEMWZLDZSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
21.60993899783492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
250.0913342

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14N4O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-4.653737700835377

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MASS>
250.2093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.915966355523057

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03286

> <DRUG_GROUPS>
experimental

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

$$$$