Mrv1718012121822492D          

 31 34  0  0  0  0            999 V2000
    0.8462    1.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586    0.6989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    1.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    1.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6875   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -0.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -1.3589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -1.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7318   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -1.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   -1.9110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -0.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -1.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    1.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    1.9338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
  7  8  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 18 16  1  0  0  0  0
 19 16  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 21 22  1  0  0  0  0
  7 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  3  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11633

> <DATABASE_NAME>
drugbank

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

> <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)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1

> <INCHI_KEY>
DDFOUSQFMYRUQK-RCDICMHDSA-N

> <FORMULA>
C22H17F2N5OS

> <MOLECULAR_WEIGHT>
437.47

> <EXACT_MASS>
437.112187687

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.74051045898345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
4.143500234

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.594493832783876

> <JCHEM_PKA_STRONGEST_BASIC>
2.3151066440715296

> <JCHEM_POLAR_SURFACE_AREA>
87.62

> <JCHEM_REFRACTIVITY>
123.94070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isavuconazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11633

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Isavuconazole

> <SYNONYMS>
isavuconazol; Isavuconazole; isavuconazolum

> <PRODUCTS>
Cresemba

$$$$