1578
  Mrv0541 02231215342D          

 32 33  0  0  1  0            999 V2000
    5.2224   -1.2870    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2870    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.7621    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.9371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    1.1880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    2.0130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080    2.4256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
 16  5  1  6  0  0  0
 17  6  1  1  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 29  2  0  0  0  0
 11 30  2  0  0  0  0
 15 12  1  1  0  0  0
 12 21  1  0  0  0  0
 13 25  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 26  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016785

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C(C)=O)C1=C(I)C(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C(I)C(NC(C)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1

> <INCHI_KEY>
BAQCROVBDNBEEB-UBYUBLNFSA-N

> <FORMULA>
C18H22I3N3O8

> <MOLECULAR_WEIGHT>
789.096

> <EXACT_MASS>
788.854094955

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
56.29781273202376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-0.2400797349999996

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.98446901394414

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.444519226201354

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4907761858429698

> <JCHEM_POLAR_SURFACE_AREA>
168.66

> <JCHEM_REFRACTIVITY>
140.6245999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metrizamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Metrizamide

> <CAS>
31112-62-6

$$$$