Mrv1652306031606332D          

 32 32  0  0  0  0            999 V2000
    5.0309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -2.1730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -2.1730    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -0.7441    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.6849    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  4  1  4  0  0  0
 23 18  2  0  0  0  0
 24 10  2  0  0  0  0
 24 16  1  4  0  0  0
 25  7  2  0  0  0  0
 26  8  2  0  0  0  0
 27 10  1  0  0  0  0
 28 17  2  0  0  0  0
 29 18  1  0  0  0  0
 30  3  1  0  0  0  0
 30  6  1  0  0  0  0
 31  5  1  0  0  0  0
 31  7  1  0  0  0  0
 32  8  1  0  0  0  0
 32  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043052

> <DATABASE_NAME>
chemdb

> <SMILES>
COCC(O)=NC1=C(I)C(C(Cl)=O)=C(I)C(C(O)=NCC(COC(C)=O)OC(C)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClI3N2O8/c1-7(25)31-5-9(32-8(2)26)4-23-18(29)12-13(20)11(17(19)28)14(21)16(15(12)22)24-10(27)6-30-3/h9H,4-6H2,1-3H3,(H,23,29)(H,24,27)

> <INCHI_KEY>
XQIOTXLQVLNJHR-UHFFFAOYSA-N

> <FORMULA>
C18H18ClI3N2O8

> <MOLECULAR_WEIGHT>
806.51

> <EXACT_MASS>
805.78858

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
56.71280754568955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2,3-bis(acetyloxy)propyl]-3-(carboxy)-5-[(1-hydroxy-2-methoxyethylidene)amino]-2,4,6-triiodobenzene-1-carboximidic acid

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
3.768549420850236

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.847305018362182

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4173079180555828

> <JCHEM_PKA_STRONGEST_BASIC>
1.738481622169934

> <JCHEM_POLAR_SURFACE_AREA>
144.07999999999998

> <JCHEM_REFRACTIVITY>
144.3863000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2,3-bis(acetyloxy)propyl]-3-(carboxy)-5-[(1-hydroxy-2-methoxyethylidene)amino]-2,4,6-triiodobenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzoyl chloride, 3-[[[2,3-bis(acetyloxy)propyl]amino]carbonyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-

> <CAS>
150928-21-5

$$$$