Mrv1909 05222012372D          

 26 28  0  0  0  0            999 V2000
   -0.7005    0.2029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1063    0.3744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6583   -0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    0.7174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -1.4647    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9554   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035   -1.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144   -2.0779    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3613    1.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -1.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -2.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -0.1401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    2.2679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    2.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    0.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  1  0  0  0
 12  1  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
  1 26  1  6  0  0  0
M  CHG  2   7   1  10  -1
M  END
> <DATABASE_ID>
DBMET00071

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](C1=C(F)C=[N+]([O-])C=N1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1

> <INCHI_KEY>
KPLFPLUCFPRUHU-MGPLVRAMSA-N

> <FORMULA>
C16H14F3N5O2

> <MOLECULAR_WEIGHT>
365.3099

> <EXACT_MASS>
365.109959332

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0712566252352618

> <JCHEM_AVERAGE_POLARIZABILITY>
31.748778249495828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidin-1-ium-1-olate

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
0.5076955840000001

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.742118898474995

> <JCHEM_PKA_STRONGEST_BASIC>
2.0021994763426743

> <JCHEM_POLAR_SURFACE_AREA>
90.77

> <JCHEM_REFRACTIVITY>
97.9651

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
voriconazole N-oxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00071

> <SECONDARY_ACCESSION_NUMBERS>
DBMET01774

> <NAME>
Voriconazole N-Oxide

> <CAS_NUMBER>
618109-05-0

> <UNII>
684933R4SK

$$$$