24989762
  -OEChem-11302216013D

 32 32  0     0  0  0  0  0  0999 V2000
   -1.2169    2.8674   -1.1133 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818   -1.9653   -0.1202 F  -1  0  0  0  0  0  0  0  0  0  0  0
   -2.6267    0.6652    0.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -0.4556   -0.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -1.2320   -1.6782 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296   -0.4195    0.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    0.2877    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577   -0.4476    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    0.0555   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    0.5596    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    1.3195   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -0.6080    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    1.4554   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -0.4721    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    0.1409    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881   -1.0755   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -0.6756   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -0.9755   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641   -1.1412    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481    0.8019   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2352    0.5712    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605    2.0140   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -1.4171    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    1.1330    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -0.4727    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -1.1729    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9483   -1.6074   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.7005   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -1.4776   -2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678   -1.4141   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799   -0.0039    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7099   -0.6376    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5 17  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 14 26  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  ISO  1   2  18
M  END
> <DATABASE_ID>
DB17261

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15BrFN3O/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-5-1-4-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)/i13-1

> <INCHI_KEY>
ZYULQCDNUYJBRI-HSGWXFLFSA-N

> <FORMULA>
C11H15BrFN3O

> <MOLECULAR_WEIGHT>
303.166

> <EXACT_MASS>
302.040788

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0214700747967338

> <JCHEM_AVERAGE_POLARIZABILITY>
26.895416957707376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-({3-bromo-4-[3-(¹⁸F)fluoropropoxy]phenyl}methyl)guanidine

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.6372743619999997

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.675534977660018

> <JCHEM_POLAR_SURFACE_AREA>
71.13000000000001

> <JCHEM_REFRACTIVITY>
78.7976

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-({3-bromo-4-[3-(¹⁸F)fluoropropoxy]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$