Mrv1572004191602152D          

 28 31  0  0  0  0            999 V2000
    3.8550   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    1.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    1.6335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    0.8085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -2.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -1.5179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  2  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  2  0  0  0  0
 27 15  2  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008122

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)C1=CC=CC(=C1)C(N1C=NC=N1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H

> <INCHI_KEY>
LXMQMMSGERCRSU-UHFFFAOYSA-N

> <FORMULA>
C22H16F3N3

> <MOLECULAR_WEIGHT>
379.386

> <EXACT_MASS>
379.129632016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.36689934326989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{diphenyl[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazole

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
5.749389849333334

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.098720077774665

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
115.15940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluotrimazole

> <JCHEM_VEBER_RULE>
1

> <NAME>
Fluotrimazole

> <CAS>
31251-03-3

$$$$