Mrv1652306231722482D          

  9  9  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   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
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13768

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1COC(CI)O1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9IO3/c6-1-5-8-3-4(2-7)9-5/h4-5,7H,1-3H2

> <INCHI_KEY>
NEIPZWZQHXCYDV-UHFFFAOYSA-N

> <FORMULA>
C5H9IO3

> <MOLECULAR_WEIGHT>
244.028

> <EXACT_MASS>
243.95964

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.881446217172822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(iodomethyl)-1,3-dioxolan-4-yl]methanol

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.4972460166666667

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.596994650733148

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97507453976932

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
40.626999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mucolitico

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13768

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Domiodol

> <SYNONYMS>
Domiodol

$$$$