450173
  -OEChem-05201910293D

 21 21  0     1  0  0  0  0  0999 V2000
   -3.7635    0.1289    0.7845 F  -1  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -1.0257   -1.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    1.8797    0.1977 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6772    2.1132   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -0.6416    0.3645 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402   -0.8801   -0.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    1.3736   -0.0424 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9362    0.0009    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203    0.2382   -0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1244    0.9162   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -0.0137    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -1.9811    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -2.1085   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    0.9193    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -0.6835    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    0.8290   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    1.8976    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    1.0194   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   -2.7090    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -3.0221   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -1.5430   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  ISO  1   1  18
M  END
> <DATABASE_ID>
DB14830

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$