Mrv1718003241819122D          

 20 20  0  0  0  0            999 V2000
   -0.7028    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    0.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -1.0301    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522   -0.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -1.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.4565    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   -1.0446    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502    0.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  9  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  7  1  0  0  0  0
 18 11  1  0  0  0  0
 19  8  1  0  0  0  0
 20 10  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09403

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CN(C(C)=O)C1=C(I)C=C(I)C(N)=C1I)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)

> <INCHI_KEY>
GSVQIUGOUKJHRC-UHFFFAOYSA-N

> <FORMULA>
C12H13I3N2O3

> <MOLECULAR_WEIGHT>
613.96

> <EXACT_MASS>
613.80603

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
39.937087694219784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[N-(3-amino-2,4,6-triiodophenyl)acetamido]-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.9922528486730964

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.711646607721462

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.740499532530829

> <JCHEM_PKA_STRONGEST_BASIC>
1.5826160165531684

> <JCHEM_POLAR_SURFACE_AREA>
83.63000000000001

> <JCHEM_REFRACTIVITY>
104.18330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iocetamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09403

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Iocetamic acid

> <SYNONYMS>
Acido iocetamico; Acidum iocetamicum; Iocetamic acid

> <INTERNATIONAL_BRANDS>
Cholebrine

$$$$