Mrv0541 02231216242D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 I   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  2  6  4  0  0  0  0
M  END
> <DATABASE_ID>
DB02721

> <DATABASE_NAME>
drugbank

> <SMILES>
Ic1cnnc1

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.271984967851091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
192.926266494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2IN2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-iodopyrazole

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.37587361300000005

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MASS>
192.9659

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.725726602649946

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
32.783899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-iodopyrazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02721

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Iodopyrazole

$$$$