SB6
  Mrv0541 02241214092D          

 22 25  0  0  0  0            999 V2000
    2.1881    3.1541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    2.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    1.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157    1.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -0.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389   -0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -0.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -1.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  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
  6 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08522

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)C1=C(N(CC2CC2)C=N1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16FN3/c19-16-5-3-14(4-6-16)17-18(15-7-9-20-10-8-15)22(12-21-17)11-13-1-2-13/h3-10,12-13H,1-2,11H2

> <INCHI_KEY>
ROKOFZNQCIIJMI-UHFFFAOYSA-N

> <FORMULA>
C18H16FN3

> <MOLECULAR_WEIGHT>
293.3381

> <EXACT_MASS>
293.132825732

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01748700616179035

> <JCHEM_AVERAGE_POLARIZABILITY>
30.69281125438259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.384360814666667

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.300871667625548

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
83.68889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08522

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE

$$$$