Mrv1718012101721142D          

 25 25  0  0  0  0            999 V2000
    4.5151    0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288    0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059   -1.3292    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    0.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7673    1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4778    0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1936    0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9059    0.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1964    1.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
 12 13  1  0  0  0  0
  2  5  1  0  0  0  0
 13 14  1  0  0  0  0
  3  6  1  0  0  0  0
 14 15  1  0  0  0  0
  4  7  2  0  0  0  0
 15 16  1  0  0  0  0
  6  8  2  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 10  1  0  0  0  0
 20 21  1  0  0  0  0
  1  2  1  0  0  0  0
 20 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  1  3  2  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 23 25  2  0  0  0  0
M  ISO  1   9 123
M  END
> <DATABASE_ID>
DB05683

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CCCCCCCCCCCCC1=CC=C([123I])C=C1)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/i23-4

> <INCHI_KEY>
NPCIWINHUDIWAV-NSYCNWAXSA-N

> <FORMULA>
C22H35IO2

> <MOLECULAR_WEIGHT>
454.426

> <EXACT_MASS>
454.169303311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.7614675949497

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[4-(¹²³I)iodophenyl]-3-methylpentadecanoic acid

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
8.606350325000001

> <ALOGPS_LOGS>
-7.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.998375207124867

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
115.08969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.82e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
I-123 bmipp

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05683

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Iodofiltic acid I-123

> <SYNONYMS>
I-123 BMIPP; Iodofiltic acid (123I); Iodofiltic acid I 123

$$$$