2826728
  -OEChem-05201910523D

 27 28  0     1  0  0  0  0  0999 V2000
   -3.6720   -0.5859    2.0579 F  -1  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    0.3899    0.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -1.8268   -1.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    1.6704   -1.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -1.6274    0.6007 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7976   -2.0637   -0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088    0.5653    0.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    1.0970    0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -1.2394    0.0847 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8892   -0.4411   -1.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1839    0.3469   -1.2074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3127   -0.2426    0.1797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5561    0.4238    0.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4191   -0.7418    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    0.1108    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    1.9305    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    2.2341    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -0.1269   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -1.1864    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -0.0848   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    1.3654    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -1.7049    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760   -0.7698    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -2.2983   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815    2.1331   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    2.5585    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    3.2132    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  ISO  1   1  18
M  END
> <DATABASE_ID>
DB15134

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@H]1[C@H](O)[C@H](O[C@@H]1C[18F])N1C=CN=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10FN3O5/c9-3-4-5(13)6(14)7(17-4)11-2-1-10-8(11)12(15)16/h1-2,4-7,13-14H,3H2/t4-,5-,6+,7+/m1/s1/i9-1

> <INCHI_KEY>
LPZSRGRDVVGMMX-FJBGPTLJSA-N

> <FORMULA>
C8H10FN3O5

> <MOLECULAR_WEIGHT>
246.185

> <EXACT_MASS>
246.062983101

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.66903137821491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5S)-2-[(¹⁸F)fluoromethyl]-5-(2-nitro-1H-imidazol-1-yl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.18984938033333332

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.967802325886415

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45029255478748

> <JCHEM_PKA_STRONGEST_BASIC>
-0.015560554816246356

> <JCHEM_POLAR_SURFACE_AREA>
110.65

> <JCHEM_REFRACTIVITY>
49.710800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+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

$$$$