68295
  -OEChem-10061700203D

 12 11  0     0  0  0  0  0  0999 V2000
   -3.0418   -0.2337   -0.3687 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -0.2286   -0.3703 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087   -1.2215    0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.0536   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    0.8154    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    0.8148    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -0.1170   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    1.8190   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    0.9220    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.9194    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    1.8194   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -1.0728    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13383

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DNKPFCQEGBJJTE-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$