Mrv2304 05082322042D          

 36 39  0  0  1  0            999 V2000
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   -1.5884   -1.2760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8739   -1.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -2.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -3.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -3.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -2.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    1.5819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0616   -1.2760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -1.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -1.5779    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -2.4029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4134   -4.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -4.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -3.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -2.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6509   -6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -6.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -7.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -8.4207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -8.1187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614   -7.2937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4759   -4.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
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 17 19  1  0  0  0  0
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 20 21  2  0  0  0  0
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 23 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 26 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17758

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@](CN1C=NN=N1)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(C=N1)C1=CC=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H14F7N5O2/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29/h1-10,12,35H,11H2/t20-/m1/s1

> <INCHI_KEY>
NCEHACHJIXJSPD-FQEVSTJZSA-N

> <FORMULA>
C22H14F7N5O2

> <MOLECULAR_WEIGHT>
513.376

> <EXACT_MASS>
513.103571852

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0308161761246402

> <JCHEM_AVERAGE_POLARIZABILITY>
42.1013661869684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-1,2,3,4-tetrazol-1-yl)-1-{5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl}propan-2-ol

> <JCHEM_LOGP>
5.327653145666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
85.95

> <JCHEM_REFRACTIVITY>
119.3903

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,3,4-tetrazol-1-yl)-1-{5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl}propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17758

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Quilseconazole

> <SYNONYMS>
2-pyridineethanol, .alpha.-(2,4-difluorophenyl)-.beta.,.beta.-difluoro-.alpha.-(1h-tetrazol-1-ylmethyl)-5-(4-(trifluoromethoxy)phenyl)-, (.alpha.r)-

$$$$