Mrv1718012011715182D          

 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
    1.0707    0.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    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
   -1.0707   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    0.5436    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  11 123
M  END
> <DATABASE_ID>
DBSALT002469

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NCC1=CC([123I])=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-IUAIQHPESA-N

> <FORMULA>
C8H10IN3

> <MOLECULAR_WEIGHT>
271.095

> <EXACT_MASS>
270.993070278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
21.728185049302596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[3-(¹²³I)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>
61.9

> <JCHEM_REFRACTIVITY>
68.60849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iobenguane I 123

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002469

> <NAME>
Iobenguane I 123

> <DRUG_DRUGBANK_ID>
DB06704

> <DRUG_NAME>
Iobenguane

> <CAS_NUMBER>
76924-93-1

> <UNII>
P2TH1XYZ84

$$$$