Mrv0541 05041410042D          

  6  6  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 I   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
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02721

> <DATABASE_NAME>
drugbank

> <SMILES>
IC1=CNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)

> <INCHI_KEY>
LLNQWPTUJJYTTE-UHFFFAOYSA-N

> <FORMULA>
C3H3IN2

> <MOLECULAR_WEIGHT>
193.9738

> <EXACT_MASS>
193.934091526

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.81434890556062e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
11.729984733925955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-iodo-1H-pyrazole

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.2063742863333333

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.675884035915251

> <JCHEM_PKA_STRONGEST_BASIC>
1.9505408419672987

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
33.1079

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02721

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02726

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Iodopyrazole

$$$$