6374
  -OEChem-04301812413D

  5  4  0     0  0  0  0  0  0999 V2000
    1.8598    0.6377    0.1926 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -1.9294    0.1925 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    1.2917    0.1925 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0001   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13813

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C(I)(I)I

> <INCHI_IDENTIFIER>
InChI=1S/CHI3/c2-1(3)4/h1H

> <INCHI_KEY>
OKJPEAGHQZHRQV-UHFFFAOYSA-N

> <FORMULA>
CHI3

> <MOLECULAR_WEIGHT>
393.732

> <EXACT_MASS>
393.72124

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.590720693262767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triiodomethane

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
4.647148779999999

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.2423

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodoform

> <JCHEM_VEBER_RULE>
1

$$$$