Mrv1652306231722442D          

 20 19  0  0  0  0            999 V2000
    0.4946    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    0.4442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    2.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    1.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -1.2058    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -1.2058    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -0.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6672   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
  2 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13568

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCNCCO.OC(=O)CN1C=C(I)C(=O)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5I2NO3.C4H11NO2/c8-4-1-10(3-6(11)12)2-5(9)7(4)13;6-3-1-5-2-4-7/h1-2H,3H2,(H,11,12);5-7H,1-4H2

> <INCHI_KEY>
RERHJVNYJKZHLJ-UHFFFAOYSA-N

> <FORMULA>
C11H16I2N2O5

> <MOLECULAR_WEIGHT>
510.067

> <EXACT_MASS>
509.91486

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.018901057353453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,5-diiodo-4-oxo-1,4-dihydropyridin-1-yl)acetic acid; 2-[(2-hydroxyethyl)amino]ethan-1-ol

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.106153800333333

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.532385279261121

> <JCHEM_PKA_STRONGEST_BASIC>
-8.157620854009958

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
65.6937

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethanolamine; iodopyracet

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13568

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diodone

> <SYNONYMS>
Diodone; Iodopyracet

$$$$