Mrv1909 01072022122D          

 19 21  0  0  0  0            999 V2000
    1.1807    0.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -1.0786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6609    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -0.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -1.9102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1711    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -1.2527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2334   -1.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6261   -2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    2.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -2.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -1.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04546

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=CC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1

> <INCHI_KEY>
DBZQFUNLCALWDY-PNHWDRBUSA-N

> <FORMULA>
C11H14N4O4

> <MOLECULAR_WEIGHT>
266.2533

> <EXACT_MASS>
266.101504956

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6575168533136201

> <JCHEM_AVERAGE_POLARIZABILITY>
25.649716568965914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.7525879936666664

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.891802949212783

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455603669523713

> <JCHEM_PKA_STRONGEST_BASIC>
7.283466451879476

> <JCHEM_POLAR_SURFACE_AREA>
126.65

> <JCHEM_REFRACTIVITY>
64.4218

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N''-(4-chlorophenyl)-N-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04546

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00425

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Deazaadenosine

> <SYNONYMS>
3-deaza-adenosine; Deaza-Ado

$$$$