5F1
  Mrv0541 02241213152D          

 21 23  0  0  0  0            999 V2000
   -1.2384    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    1.2332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9058    1.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    1.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1988    2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    2.8858    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    0.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    0.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1988   -0.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -1.9663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -1.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -0.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -1.7113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -2.9488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -0.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 19  1  1  0  0  0
  4  5  1  1  0  0  0
  4  7  1  0  0  0  0
  4 20  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 21  1  6  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07170

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CF)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FN5O2/c11-2-6-5(17)1-7(18-6)16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17H,1-2H2,(H2,12,13,14)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
QKUCDAPGYBWICH-RRKCRQDMSA-N

> <FORMULA>
C10H12FN5O2

> <MOLECULAR_WEIGHT>
253.233

> <EXACT_MASS>
253.097502858

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008608998804446506

> <JCHEM_AVERAGE_POLARIZABILITY>
23.621134951974444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(fluoromethyl)oxolan-3-ol

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.29923403466666676

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.540223863231866

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.970354645114497

> <JCHEM_PKA_STRONGEST_BASIC>
3.958479030152032

> <JCHEM_POLAR_SURFACE_AREA>
99.08

> <JCHEM_REFRACTIVITY>
59.992799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07170

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-FLUORO-2',5'-DIDEOXYADENOSINE

$$$$