Mrv1909 11172222132D          

 12 12  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  ISO  1   9  18
M  END
> <DATABASE_ID>
DB17128

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NCC1=CC([18F])=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10FN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9-1

> <INCHI_KEY>
HNPHEZIYSZIWHH-RVRFMXCPSA-N

> <FORMULA>
C8H10FN3

> <MOLECULAR_WEIGHT>
166.19

> <EXACT_MASS>
166.088410001

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.016598935344522

> <JCHEM_AVERAGE_POLARIZABILITY>
16.367188533829513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[3-(¹⁸F)fluorophenyl]methyl}guanidine

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.9079454376666665

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.114231962795174

> <JCHEM_POLAR_SURFACE_AREA>
61.900000000000006

> <JCHEM_REFRACTIVITY>
55.4624

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[3-(¹⁸F)fluorophenyl]methyl}guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17128

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
M-(18F)-fluorobenzylguanidine

> <SYNONYMS>
18F-meta-fluorobenzylguanidine; Guanidine, ((3-(fluoro-18f)phenyl)methyl)-; Meta-fluoro benzylguanidine F-18

$$$$