Mrv1909 11061922362D          

 11 11  0  0  0  0            999 V2000
    1.4290    1.0808    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    0.9241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02303

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C[C@H](I)C(=O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
YGKCTZPSAOUUMT-REOHCLBHSA-N

> <FORMULA>
C4H5IN2O2

> <MOLECULAR_WEIGHT>
239.9992

> <EXACT_MASS>
239.939570834

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
15.214455412329942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-0.16555727766666664

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.152666217538407

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.893262864833838

> <JCHEM_PKA_STRONGEST_BASIC>
-8.056864366900603

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
38.4653

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S)-2-{4-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02303

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01839

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S)-5-Iododihydro-2,4(1H,3H)-pyrimidinedione

$$$$