Mrv0541 02231216062D          

  9  9  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02303

> <DATABASE_NAME>
drugbank

> <SMILES>
I[C@@H]1CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=YGKCTZPSAOUUMT-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.235426961325624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
239.939570834

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H5IN2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-iodo-1,3-diazinane-2,4-dione

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-0.16555727766666664

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MASS>
239.9992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.756346645259807

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.487042659387239

> <JCHEM_PKA_STRONGEST_BASIC>
-8.056864366900609

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
38.465300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-iodo-1,3-diazinane-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02303

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5s)-5-Iododihydro-2,4(1h,3h)-Pyrimidinedione

$$$$