Mrv1572004221604562D          

 29 28  0  0  0  0            999 V2000
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8562    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -1.8562    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002326

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.NC(=N)NCC1=CC(I)=CC=C1.NC(=N)NCC1=CC(I)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C8H10IN3.H2O4S/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h2*1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)

> <INCHI_KEY>
XNACDNPGABUBFR-UHFFFAOYSA-N

> <FORMULA>
C16H22I2N6O4S

> <MOLECULAR_WEIGHT>
648.26

> <EXACT_MASS>
647.95126

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
21.77038211062375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(N-[(3-iodophenyl)methyl]guanidine); sulfuric acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.6941879796666663

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.746651842565164

> <JCHEM_POLAR_SURFACE_AREA>
61.900000000000006

> <JCHEM_REFRACTIVITY>
68.60849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(N-[(3-iodophenyl)methyl]guanidine); sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002326

> <NAME>
Iobenguane sulfate

> <DRUG_DRUGBANK_ID>
DB06704

> <DRUG_NAME>
Iobenguane

> <CAS_NUMBER>
87862-25-7

> <UNII>
S8I0922465

$$$$