Mrv1718012011715172D          

 12 12  0  0  0  0            999 V2000
    0.3562    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    0.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    1.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    0.5435    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
M  ISO  1  11 131
M  END
> <DATABASE_ID>
DBSALT002472

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NCC1=CC([131I])=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9+4

> <INCHI_KEY>
PDWUPXJEEYOOTR-JRGAVVOBSA-N

> <FORMULA>
C8H10IN3

> <MOLECULAR_WEIGHT>
279.095

> <EXACT_MASS>
278.993596502

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
21.851336541206326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[3-(¹³¹I)iodophenyl]methyl}guanidine

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.6941879796666663

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.746651842565164

> <JCHEM_POLAR_SURFACE_AREA>
61.900000000000006

> <JCHEM_REFRACTIVITY>
68.6085

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metaiodobenzylguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002472

> <NAME>
Iobenguane I 131

> <DRUG_DRUGBANK_ID>
DB06704

> <DRUG_NAME>
Iobenguane

> <CAS_NUMBER>
77679-27-7

> <UNII>
Q461L7AK4R

$$$$