Mrv1909 05201914522D          

 17 18  0  0  1  0            999 V2000
    1.2564   -0.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7085   -1.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1956   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -0.4282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -2.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -4.2117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -3.9818    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9428   -4.7887    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5012   -3.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  2  15   1  16  -1
M  ISO  1   9  18
M  END
> <DATABASE_ID>
DB15134

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15134

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fluoroazomycin arabinoside F-18

> <SYNONYMS>
18F-FAZA

$$$$