447864
  -OEChem-10051720053D

 31 33  0     1  0  0  0  0  0999 V2000
    3.6144    2.5988    0.3716 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865   -0.1950    0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978    2.5231   -0.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339   -2.0855    0.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -0.2902    0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -2.1219   -0.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    1.3730    0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    0.3580    0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097   -1.9892   -0.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    0.5428    0.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2962    1.2558   -0.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8527    1.0322   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602    0.1449    0.3081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1326   -1.1104   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.1231    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -1.6477   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874   -1.0258   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -0.8771   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    1.3910    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    1.3804    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    1.2598   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883    0.2567   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445    1.9300   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    0.4749    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -1.5317   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -0.9003   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -2.2377   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075    2.4909    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998   -2.8750    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -2.9120   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116   -1.8553   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  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 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02947

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CO)N1C=NC2=C(N)N=C(F)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
ZWPYUXAXLRFWQC-KVQBGUIXSA-N

> <FORMULA>
C10H12FN5O3

> <MOLECULAR_WEIGHT>
269.2324

> <EXACT_MASS>
269.09241748

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.971582873950966e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
24.261206172485217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.5693647110000001

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.784552677767833

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.886663593910546

> <JCHEM_PKA_STRONGEST_BASIC>
0.7864601427500574

> <JCHEM_POLAR_SURFACE_AREA>
119.31000000000002

> <JCHEM_REFRACTIVITY>
62.5485

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$