3737
  -OEChem-10051722033D

 29 29  0     0  0  0  0  0  0999 V2000
    0.1226   -3.2057   -0.7012 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    1.8695    0.1536 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    2.1990   -0.2388 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -1.4706   -1.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    3.4759    1.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    3.9432   -0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859   -1.4928    1.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -0.9667   -0.5912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -1.7748    0.9496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -0.4689   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -0.3375   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -1.0944   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    1.6704   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    0.9135   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300    1.0449   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -1.2635   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    3.1213    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -1.4842    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -2.5964    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263   -2.0823   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -1.1450   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -1.5918    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464   -3.6441    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798   -2.3630    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733   -2.4107    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735   -2.9995   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -2.3189    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962   -1.3725   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    4.4487    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
  5 29  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09133

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UXIGWFXRQKWHHA-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I

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

> <INCHI_KEY>
UXIGWFXRQKWHHA-UHFFFAOYSA-N

> <FORMULA>
C11H9I3N2O4

> <MOLECULAR_WEIGHT>
613.916

> <EXACT_MASS>
613.76964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
38.58249968248854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.729688886333333

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.936094101739716

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1324892378063254

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6797692681328966

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
102.2398

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iothalamate meglumine

> <JCHEM_VEBER_RULE>
0

$$$$