Mrv1909 01272020452D          

 22 22  0  0  0  0            999 V2000
   -1.7861   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.2687    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    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    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4437    0.0000 O   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   -0.2062    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13444

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)

> <INCHI_KEY>
OLAOYPRJVHUHCF-UHFFFAOYSA-N

> <FORMULA>
C12H11I3N2O5

> <MOLECULAR_WEIGHT>
643.942

> <EXACT_MASS>
643.78021

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999998636391467

> <JCHEM_AVERAGE_POLARIZABILITY>
41.6011516420177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamido-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
2.039586874333333

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.960328211040494

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1322918574823766

> <JCHEM_PKA_STRONGEST_BASIC>
-1.781792672188211

> <JCHEM_POLAR_SURFACE_AREA>
115.73

> <JCHEM_REFRACTIVITY>
108.53209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13444

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ioxitalamic acid

> <SYNONYMS>
Acide ioxitalamique; Acido ioxitalamico; Acidum ioxitalamicum; Ioxitalamic acid

> <PRODUCTS>
Telebrix 38 Oral

> <SALTS>
Meglumine ioxitalamate; Sodium ioxitalamate

$$$$