448403
  -OEChem-10051720213D

 31 33  0     1  0  0  0  0  0999 V2000
    3.7670   -2.5608   -0.3653 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -0.5245   -0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.2559    1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    2.1266   -0.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132   -0.2609   -0.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -1.8917    0.3849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.5496   -0.5463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    0.8187   -0.2167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456   -1.4173    0.4273 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    0.9783    0.8516 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0589    0.4112   -0.3949 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1778    1.0060    0.4334 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3045   -0.2729   -0.3885 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7035   -1.4796    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    0.2882   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -1.5722    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -0.7383    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -0.4369    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    1.7206   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    0.3137    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    1.1825   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    1.0801    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004   -0.1642   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -1.7044    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -1.3418    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886    2.8507    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    2.0875   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -2.2457    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730    2.7154   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3535   -2.3548    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267   -1.1736    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03716

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QPVLKMICBYRPSX-KQYNXXCUSA-N/SDF?record_type=3d

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CF)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
QPVLKMICBYRPSX-KQYNXXCUSA-N

> <FORMULA>
C10H12FN5O3

> <MOLECULAR_WEIGHT>
269.236

> <EXACT_MASS>
269.092417429

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.284046413433344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.1998720976666668

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.969105771304996

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45337208426588

> <JCHEM_PKA_STRONGEST_BASIC>
3.921275347961292

> <JCHEM_POLAR_SURFACE_AREA>
119.31000000000002

> <JCHEM_REFRACTIVITY>
61.50350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5'-fluoro-5'-deoxyadenosine

> <JCHEM_VEBER_RULE>
0

$$$$