Mrv1533004191520272D          

  6  5  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13383

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CI)CI

> <INCHI_IDENTIFIER>
InChI=1S/C3H6I2O/c4-1-3(6)2-5/h3,6H,1-2H2

> <INCHI_KEY>
DNKPFCQEGBJJTE-UHFFFAOYSA-N

> <FORMULA>
C3H6I2O

> <MOLECULAR_WEIGHT>
311.889

> <EXACT_MASS>
311.8508

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
17.307382214069158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-diiodopropan-2-ol

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.7899007433333334

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.163704362769185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1645957117247594

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
43.390499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diiodohydroxypropane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13383

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diiodohydroxypropane

$$$$