196
  Mrv0541 02231214302D          

 22 24  0  0  0  0            999 V2000
    1.6500   -0.2897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.7647    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    1.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    0.4583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    2.7647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117   -0.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 18  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 22  1  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00196

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

> <INCHI_KEY>
RFHAOTPXVQNOHP-UHFFFAOYSA-N

> <FORMULA>
C13H12F2N6O

> <MOLECULAR_WEIGHT>
306.2708

> <EXACT_MASS>
306.104065446

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.2905771495370418e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
26.521181986627063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.5609582823333339

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.682658386975216

> <JCHEM_PKA_STRONGEST_BASIC>
2.3012400328190075

> <JCHEM_POLAR_SURFACE_AREA>
81.65

> <JCHEM_REFRACTIVITY>
97.1995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00196

> <SECONDARY_ACCESSION_NUMBERS>
APRD00327

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fluconazole

> <SYNONYMS>
Diflucan; Difluconazole; Fluconazol; Fluconazole; Fluconazolum; Triflucan

> <PRODUCTS>
Act Fluconazole; Apo-fluconazole; Apo-fluconazole-150; Bio-fluconazole; Canesoral; Canesoral Combi; Canesoral Combi 1 Day; Ciclopirox 8% / Fluconazole 1% / Terbinafine HCl 1%; Clotrimaderm-fluconazole Combi-pack; Clotrimazole-fluconazole Combi; Co Fluconazole-150; Diflucan; Diflucan One; Direct Rx; Dom-fluconazole; Extra Strength Clotrimazole Extra Fort -fluconazole Combi; Fluconazole; Fluconazole 150; Fluconazole 4% / Ibuprofen 2% / Itraconazole 1% / Terbinafine HCl 4%; Fluconazole In Sodium Chloride Injection USP; Fluconazole Injection; Fluconazole Injection Sdz; Fluconazole Omega; Fluconazole in Dextrose; Fluconazole in Sodium Chloride; Fluconazole-150; Jamp-fluconazole; Mar-fluconazole-150; Monicure; Monicure Combo; Mylan-fluconazole; Novo-fluconazole; Novo-fluconazole-150; Nu-fluconazole-150; PHL-fluconazole; PMS-fluconazole; PMS-fluconazole-150; Priva-fluconazole; Pro-fluconazole; Riva-fluconazole; Taro-fluconazole; Teva-fluconazole

> <INTERNATIONAL_BRANDS>
Elazor; Flucazol; Flucostat; Flunizol; Pritenzol; Trican; Triflucan

$$$$