Mrv1909 02052022532D          

 20 20  0  0  0  0            999 V2000
   -0.3602    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    1.4408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    2.2700    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766   -0.2070    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    1.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    0.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -0.2086    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    2.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    1.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -2.2700    0.0000 O   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  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00271

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)

> <INCHI_KEY>
YVPYQUNUQOZFHG-UHFFFAOYSA-N

> <FORMULA>
C11H9I3N2O4

> <MOLECULAR_WEIGHT>
613.9136

> <EXACT_MASS>
613.769637046

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000005929566332

> <JCHEM_AVERAGE_POLARIZABILITY>
38.42827169751957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-diacetamido-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.8930828936666666

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.841682571367873

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.167669970099123

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240460823875686

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
103.12769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalexin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00271

> <SECONDARY_ACCESSION_NUMBERS>
APRD00913

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Diatrizoate

> <SYNONYMS>
2,4,6-Triiodo-3,5-diacetamidobenzoic acid; 3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid; 3,5-diacetamido-2,4,6-triiodobenzoic acid; Acide amidotrizoique; Acidum amidotrizoicum; Acidum diacetylaminotrijodbenzoicum; Amidotrizoate; Amidotrizoic Acid; Amidotrizoic acid (anhydrous); Diatrizoesaure; Diatrizoic acid; Diatrizoic acid (anhydrous); Methalamic acid; Triombrin; Urografin acid; Urogranoic acid

> <PRODUCTS>
Cystografin; Cystografin Dilute; Diatrizoate Meglumine and Diatrizoate Sodium; Gastrografin; Gastrografin Liq; Hypaque; Hypaque - Cysto; Hypaque Oral Liquid - 50g/120ml; Hypaque Oral Liquid 50gm/120ml; Hypaque Oral Powder; Hypaque Oral Powder 0.9974g/g; Hypaque Pwr 100%; Hypaque Sodium; Hypaque Sodium 50% - Liq IV; Hypaque Sodium 50% Liq; Hypaque Sodium Liq 50%; Hypaque-M 18%; Hypaque-M 18% Liq; Hypaque-M 30%; Hypaque-M 30% Liq; Hypaque-M 60%; Hypaque-M 60% Liq; Hypaque-M 76%; Hypaque-M 76% Liq; Hypaque-M Liq 76% USP; Md Gastroview; Md-60; Md-76; Md-76r; Reno-30; Reno-60; Reno-M-60; Reno-M-dip Liq 30%; Reno-dip; RenoCal-76; Renografin-60; Renografin-60 - Liq IV; Renografin-60 Liq; Renografin-76 - Liq IV; Renografin-76 Liq; Sinografin; Sinografin - Liq Iu

> <INTERNATIONAL_BRANDS>
Cardiografin; Odiston; Urovison; Urovist

> <SALTS>
Diatrizoate meglumine; Diatrizoate sodium; Diatrizoic acid dihydrate

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