582
  Mrv0541 02231214472D          

 25 27  0  0  1  0            999 V2000
    1.6500   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -0.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -1.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9040    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 22  1  0  0  0  0
 10  4  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  2  0  0  0  0
  6 24  1  0  0  0  0
  7 25  2  0  0  0  0
  8 21  2  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  1  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00582

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1

> <INCHI_KEY>
BCEHBSKCWLPMDN-MGPLVRAMSA-N

> <FORMULA>
C16H14F3N5O

> <MOLECULAR_WEIGHT>
349.3105

> <EXACT_MASS>
349.11504471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.3539442048141e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
30.54426257929625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.8230325923333337

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.69599448881962

> <JCHEM_PKA_STRONGEST_BASIC>
2.006812351961567

> <JCHEM_POLAR_SURFACE_AREA>
76.72

> <JCHEM_REFRACTIVITY>
95.27799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00582

> <SECONDARY_ACCESSION_NUMBERS>
APRD00543

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Voriconazole

> <SYNONYMS>
(R-(R*,S*))-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol; (αR,βS)-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol; VCZ; Voriconazol; Voriconazole; Voriconazolum

> <PRODUCTS>
Ach-voriconazole; Apo-voriconazole; Auro-voriconazole; Jamp Voriconazole; Med-voriconazole; Mylan-voriconazole; PMS-voriconazole; Sandoz Voriconazole; Teva-voriconazole; Vfend; Voriconazole; Voriconazole Accord; Voriconazole Hikma; Voriconazole for Injection

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