Mrv1572009291518172D          

 32 32  0  0  0  0            999 V2000
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   -0.0026    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    1.2385    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    1.2381    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -1.2369    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -0.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    0.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0015    2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8576    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8588   -1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  0  0  0  0
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 25 27  2  0  0  0  0
 10 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09135

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB09135

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ioxilan

> <SYNONYMS>
Ioxilan; Ioxilane; Ioxilanum; N-(2,3-dihydroxypropyl)-N’-(2- hydroxyethyl)-5-[N-(2,3-dihydroxypropyl) acetamido]-2,4,6-triiodoisophthal-amide

> <PRODUCTS>
Oxilan

$$$$