9878109
  -OEChem-05201910353D

 30 31  0     1  0  0  0  0  0999 V2000
   -3.6343    1.6876   -0.0777 F  -1  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   -0.1968    0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -2.8184    0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    2.7951    0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -0.4729   -0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    0.5808    0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.1553    0.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    0.8886    0.3011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6050    1.0856   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    0.6592   -0.7237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8222   -0.4745    0.2670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6875   -1.8348   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.7417   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    1.5993    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -1.1631   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -0.1524   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -2.5969   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505    1.7793    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    0.4334   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    2.1206   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158    0.4035   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178   -0.4964    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -1.8803   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   -2.0775   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -1.4771   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    1.8685    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279   -3.6769    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -2.7295   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -3.2532   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -2.9320    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  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 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  ISO  1   1  18
M  END
> <DATABASE_ID>
DB14930

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN([C@H]2C[C@H]([18F])[C@@H](CO)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1/i11-1

> <INCHI_KEY>
UXCAQJAQSWSNPQ-ZIVQXEJRSA-N

> <FORMULA>
C10H13FN2O4

> <MOLECULAR_WEIGHT>
243.225

> <EXACT_MASS>
243.088469574

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.215647773079525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.22796181533333285

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.578898179770059

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.110296959566844

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983499511218235

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
53.7199

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e+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

$$$$