Mrv1652306031609362D          

 26 28  0  0  0  0            999 V2000
    2.4943    5.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    5.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    5.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    3.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    4.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    3.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    5.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318    4.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    3.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    5.6260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    3.1510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318    6.1194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.4689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    3.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    2.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    2.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    4.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    3.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    4.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  2  0  0  0  0
 21  9  2  0  0  0  0
 21 15  1  0  0  0  0
 22  7  2  0  0  0  0
 23  6  1  0  0  0  0
 23  8  1  0  0  0  0
 23 22  1  0  0  0  0
 24  5  2  0  0  0  0
 24  9  1  0  0  0  0
 25 16  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045700

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(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

> <INCHI_KEY>
KPLFPLUCFPRUHU-UHFFFAOYSA-N

> <FORMULA>
C16H14F3N5O2

> <MOLECULAR_WEIGHT>
365.316

> <EXACT_MASS>
365.1099592

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.283534308859124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-5-fluoro-1lambda5-pyrimidin-1-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
0.5076955840000001

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.681941813934912

> <JCHEM_PKA_STRONGEST_BASIC>
2.2629826382834834

> <JCHEM_POLAR_SURFACE_AREA>
89.28999999999999

> <JCHEM_REFRACTIVITY>
98.2788

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoro-1lambda5-pyrimidin-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Voriconazole N-Oxide

> <CAS>
618109-05-0

$$$$