15991535
  -OEChem-10051720573D

 30 32  0     1  0  0  0  0  0999 V2000
   -3.9305   -2.2808    0.5391 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -0.2726    0.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234    2.3694    0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -0.1386    0.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -1.8404   -0.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    1.6660    0.3514 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410    0.8598    0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -1.4358   -0.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134    0.5790    0.2541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7430    1.0618   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038    1.1412   -0.6638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3754   -0.0258    0.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8281   -1.3022   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    0.3877    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -1.4810   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578   -0.6821   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223   -0.4106   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921    1.8051    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    1.4130    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035    0.3243   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    2.0142   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    1.1154   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629    0.2092    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -1.6416   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   -1.1781   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -2.1460   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    2.3490    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    2.8104    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485   -2.3846   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -1.2134   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07170

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$