Mrv1652306131722002D          

 31 34  0  0  1  0            999 V2000
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   -0.8739   -1.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8739   -1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -2.3429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -3.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -3.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -2.3429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -3.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -4.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -5.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -5.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -4.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783   -5.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -6.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.6204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2530   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -1.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -0.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -2.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.8085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    2.2374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -0.2079    0.0000 O   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  2  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
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  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
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  3  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06440

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](C1=NC(=CS1)C1=CC=C(C=C1)C#N)[C@](O)(CN1C=NC=N1)C1=CC=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1

> <INCHI_KEY>
OPAHEYNNJWPQPX-RCDICMHDSA-N

> <FORMULA>
C22H17F2N5OS

> <MOLECULAR_WEIGHT>
437.47

> <EXACT_MASS>
437.112187687

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
43.06760041382108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.143500234

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.683221737543231

> <JCHEM_PKA_STRONGEST_BASIC>
2.4614978635511213

> <JCHEM_POLAR_SURFACE_AREA>
87.62

> <JCHEM_REFRACTIVITY>
123.94069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ravuconazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06440

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ravuconazole

> <SYNONYMS>
Ravuconazole

$$$$