Mrv0541 02231216042D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02252

> <DATABASE_NAME>
drugbank

> <SMILES>
IC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
SNHMUERNLJLMHN-UHFFFAOYSA-N

> <FORMULA>
C6H5I

> <MOLECULAR_WEIGHT>
204.0084

> <EXACT_MASS>
203.94359358

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.21824811198163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iodobenzene

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.9021902943333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
39.420500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02252

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02599

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Iodobenzene

> <SYNONYMS>
Benzene iodide; Iodinebenzol; Iodo-benzene; Phenyl iodide

$$$$