Mrv0541 05031421012D          

 24 26  0  0  1  0            999 V2000
   -0.7846    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    3.1994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8242    2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    3.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    3.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    2.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    1.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  2  2  0  0  0  0
 13  4  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  2  0  0  0  0
 15  8  2  0  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  1  0  0  0  0
  9 16  1  1  0  0  0
 17  1  1  0  0  0  0
  5 18  1  6  0  0  0
  6 19  1  6  0  0  0
 20  3  1  0  0  0  0
 20  9  1  0  0  0  0
  3 21  1  6  0  0  0
  5 22  1  1  0  0  0
  6 23  1  1  0  0  0
  9 24  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04441

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(N)N=C(F)N=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
HBUBKKRHXORPQB-UUOKFMHZSA-N

> <FORMULA>
C10H12FN5O4

> <MOLECULAR_WEIGHT>
285.2318

> <EXACT_MASS>
285.087332102

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.189252581956708e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
25.205132322338983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-amino-2-fluoro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.4700027740000001

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891147806860378

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453999252809727

> <JCHEM_PKA_STRONGEST_BASIC>
0.7635475353412526

> <JCHEM_POLAR_SURFACE_AREA>
139.54

> <JCHEM_REFRACTIVITY>
64.05919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04441

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00114

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Fluoroadenosine

> <SYNONYMS>
2-(6-amino-2-fluoro-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol; 6-amino-2-fluoro-9-β-D-ribofuranosylpurine

$$$$