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>
T3D2711

> <DATABASE_NAME>
t3db

> <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_AVERAGE_POLARIZABILITY>
26.521181986617826

> <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_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.707208218459204

> <JCHEM_PKA_STRONGEST_BASIC>
2.563235647156804

> <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>
fluconazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2711

> <NAME>
Fluconazole

> <CAS>
86386-73-4

> <SYNONYMS>
2,4-Difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol; 2-(2,4-DIFLUOROPHENYL)-1,3-di(1H-1,2,4-triazol-1-yl)propan-2-ol; Biozole; Diflucan; Elazor; Flucazol; Fluconazol; Fluconazolum; Flucostat; Flunizol; Monicure; Pritenzol; Trican; Triflucan

> <TYPES>
Organic Compound; Amine; Organofluoride; Drug; Antifungal Agent; Metabolite; Synthetic Compound

$$$$