11065133
  -OEChem-05201910343D

 31 32  0     1  0  0  0  0  0999 V2000
    1.0542    0.2961    1.8321 F  -1  0  0  0  0  0  0  0  0  0  0  0
    1.5028   -0.2554   -1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    1.6801   -0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -2.8555   -0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572    2.7652   -0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -0.4524    0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408    0.5601   -0.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    1.1505   -0.1816 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786    0.6257    0.5611 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8522    0.8513   -0.4481 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5765    1.0941    0.8623 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7619   -0.5097   -0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6706   -1.8766    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -0.7571   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    1.5782   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898   -1.1630    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728   -0.1460    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -2.5855    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    0.3081    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    1.7171   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.1323    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -0.5275   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -1.9359    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -2.1117    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    1.3272   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -1.4955    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    1.8677   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -3.7178   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -2.6776    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -3.2476    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -2.9462   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  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
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  ISO  1   1  18
M  END
> <DATABASE_ID>
DB14913

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2[18F])C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m1/s1/i11-1

> <INCHI_KEY>
GBBJCSTXCAQSSJ-MSYRQUNGSA-N

> <FORMULA>
C10H13FN2O5

> <MOLECULAR_WEIGHT>
259.224

> <EXACT_MASS>
259.083384194

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.16853261205165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3S,4R,5R)-3-(¹⁸F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-1.1285998783333329

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.736995396828613

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.104350675704374

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9805440359948054

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
55.2306

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$