Mrv1909 01152004442D          

 21 21  0  0  0  0            999 V2000
    1.0718    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    2.4751    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.0002    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    2.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -2.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08948

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NCC1=C(I)C(NC(C)=O)=C(I)C(C(O)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)

> <INCHI_KEY>
VVDGWALACJEJKG-UHFFFAOYSA-N

> <FORMULA>
C12H11I3N2O4

> <MOLECULAR_WEIGHT>
627.9402

> <EXACT_MASS>
627.78528711

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999868305074596

> <JCHEM_AVERAGE_POLARIZABILITY>
40.778263338197725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.599987565333333

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.238165019932513

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2790447628817643

> <JCHEM_PKA_STRONGEST_BASIC>
-1.755975999019365

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
106.1819

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iotroxic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08948

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Iodamide

> <SYNONYMS>
Ametriiodic acid; Ametriiodinic acid; Ametriodinic acid; Iodamida; Iodamide; Iodamidum; Urombrine

> <INTERNATIONAL_BRANDS>
Angiomiron; Jodomiron; Renovue; Uromiro; Uromiron

> <SALTS>
Iodamide meglumine

$$$$