Mrv1652306271700512D          

 14 14  0  0  0  0            999 V2000
    2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    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
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.8250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  ISO  1  13 123
M  END
> <DATABASE_ID>
DB09480

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NC(C)CC1=CC=C([123I])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/i13-4

> <INCHI_KEY>
ISEHJSHTIVKELA-DCWJVSPSSA-N

> <FORMULA>
C12H18IN

> <MOLECULAR_WEIGHT>
299.189

> <EXACT_MASS>
299.049522528

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.782958716804075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-[4-(¹²³I)iodophenyl]propan-2-yl}(propan-2-yl)amine

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.939158333

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.34746209231381

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
71.00970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1-[4-(¹²³I)iodophenyl]propan-2-yl}(isopropyl)amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09480

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Iofetamine I-123

> <SYNONYMS>
Iodine iofetamine (123I); Iofetamine (123 I); Iofetamine (123I); Iofetamine I 123; Iofetamine, I-123

> <SALTS>
Iofetamine hydrochloride I-123

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