Mrv1572004221606572D          

 44 45  0  0  0  0            999 V2000
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   12.3750    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   12.3750    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
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 20 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 15  2  0  0  0  0
 23 21  1  0  0  0  0
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 24 22  1  0  0  0  0
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 36 18  1  0  0  0  0
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 38 25  1  0  0  0  0
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 41  5  1  0  0  0  0
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 42  6  1  0  0  0  0
 43  7  1  0  0  0  0
 43  9  1  0  0  0  0
 44  8  1  0  0  0  0
 44 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020708

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(CCOCCOCCOCCOCCC(O)=NC1=C(I)C=C(I)C(C(O)=O)=C1I)=NC1=C(I)C=C(I)C(C(O)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C26H26I6N2O10/c27-13-11-15(29)23(21(31)19(13)25(37)38)33-17(35)1-3-41-5-7-43-9-10-44-8-6-42-4-2-18(36)34-24-16(30)12-14(28)20(22(24)32)26(39)40/h11-12H,1-10H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)

> <INCHI_KEY>
WWVAPFRKZMUPHZ-UHFFFAOYSA-N

> <FORMULA>
C26H26I6N2O10

> <MOLECULAR_WEIGHT>
1287.925

> <EXACT_MASS>
1287.58557

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
89.29773429936019

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{16-[(3-carboxy-2,4,6-triiodophenyl)-C-hydroxycarbonimidoyl]-2-hydroxy-5,8,11,14-tetraoxa-1-azahexadec-1-en-1-yl}-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
8.625964821333332

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1829653435333065

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.636423697115298

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44405605424695016

> <JCHEM_POLAR_SURFACE_AREA>
176.69999999999996

> <JCHEM_REFRACTIVITY>
220.46320000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
endobil

> <JCHEM_VEBER_RULE>
0

> <NAME>
Iodoxamic Acid

> <CAS>
31127-82-9

$$$$