Mrv1909 05201914292D          

 13 13  0  0  0  0            999 V2000
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  2  11   1  12  -1
M  ISO  1   4  18
M  END
> <DATABASE_ID>
DB14830

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(C[18F])CN1C=CN=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2/i7-1

> <INCHI_KEY>
HIIJZYSUEJYLMX-JZRMKITLSA-N

> <FORMULA>
C6H8FN3O3

> <MOLECULAR_WEIGHT>
188.149

> <EXACT_MASS>
188.057503797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.649067456082088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(¹⁸F)fluoro-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
0.27334087300000015

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.643133769092254

> <JCHEM_PKA_STRONGEST_BASIC>
0.0010295899677677208

> <JCHEM_POLAR_SURFACE_AREA>
81.19

> <JCHEM_REFRACTIVITY>
40.266000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e+00 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>
DB14830

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fluoromisonidazole F-18

> <SYNONYMS>
1-(2-Nitro-Imidazolyl)-3-[18F]Fluoro-2-Propanol; 18F-MISO; 18F-Misonidazole; 1H-1-(3-[18F]Fluoro-2-Hydroxypropyl-2-Nitroimidazole 18F

$$$$