3743
  -OEChem-10051722033D

 56 56  0     1  0  0  0  0  0999 V2000
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    3.7801    1.3370    0.3133 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -3.9444    0.5155 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    4.3315   -0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8197   -0.9318   -1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    4.3652    1.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698   -2.1726    1.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -2.1865    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2565   -1.6101   -0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608   -1.1080   -2.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    2.3765    0.6224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -2.1164   -0.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -2.1654   -0.9874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    3.1040   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    0.9741    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    3.4870   -1.1212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4644    0.2794    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -1.1152    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.2741    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -1.1205    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -1.8151    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    4.2119   -2.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    3.1352    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -2.8011   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -1.8549    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698   -1.8516   -0.3867 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1944   -1.8546    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    2.3834    3.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2128   -2.5737   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -2.9053   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -1.9822   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    2.4833   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    4.0112   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2857    3.5972   -3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7216   -3.5367    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -1.2487    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0728    3.0751    3.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6067    1.5981    3.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    3.8001    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3031   -3.2817    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0279   -1.8591   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB09135

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)

> <INCHI_KEY>
UUMLTINZBQPNGF-UHFFFAOYSA-N

> <FORMULA>
C18H24I3N3O8

> <MOLECULAR_WEIGHT>
791.116

> <EXACT_MASS>
790.86975

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
57.05098868005005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1-(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-N3-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-1.3204875129999998

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.65958077717681

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.736321602491788

> <JCHEM_PKA_STRONGEST_BASIC>
-1.661769434150305

> <JCHEM_POLAR_SURFACE_AREA>
179.66

> <JCHEM_REFRACTIVITY>
142.87649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ioxilan

> <JCHEM_VEBER_RULE>
0

$$$$