Mrv1652306031606412D          

 27 28  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    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
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 16  5  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  4  0  0  0
 22 15  2  0  0  0  0
 23 13  2  0  0  0  0
 24 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 27  4  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043191

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1OCC(CO1)C(O)=NC1=C(I)C(C(Cl)=O)=C(I)C(C(Cl)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C16H14Cl2I3NO5/c1-5(2)16-26-3-6(4-27-16)15(25)22-12-10(20)7(13(17)23)9(19)8(11(12)21)14(18)24/h5-6,16H,3-4H2,1-2H3,(H,22,25)

> <INCHI_KEY>
XMXRYULKKLMYGH-UHFFFAOYSA-N

> <FORMULA>
C16H14Cl2I3NO5

> <MOLECULAR_WEIGHT>
751.9

> <EXACT_MASS>
750.73831

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
51.23769029528039

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3,5-bis(carboxy)-2,4,6-triiodophenyl]-2-(propan-2-yl)-1,3-dioxane-5-carboximidic acid

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
6.359609783999999

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9889121927578772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7944886338858298

> <JCHEM_POLAR_SURFACE_AREA>
85.19000000000001

> <JCHEM_REFRACTIVITY>
132.81420000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3,5-bis(carboxy)-2,4,6-triiodophenyl]-2-isopropyl-1,3-dioxane-5-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,4,6-triiodo-5-[[[2-(1-methylethyl)-1,3-dioxan-5-yl]carbonyl]amino]-1,3-Benzenedicarbonyl dichloride

> <CAS>
128286-13-5

$$$$