Mrv1572004221606102D          

 26 28  0  0  0  0            999 V2000
   -0.9228   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -1.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -2.0456    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603    0.8123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -0.9101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272    1.5268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    2.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    2.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    1.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.0498    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16  8  2  0  0  0  0
 17  7  1  0  0  0  0
 17  9  2  0  0  0  0
 18  6  2  0  0  0  0
 19  7  2  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21  5  1  0  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
 25 13  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019843

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)

> <INCHI_KEY>
GHJWNRRCRIGGIO-UHFFFAOYSA-N

> <FORMULA>
C13H13F2N6O4P

> <MOLECULAR_WEIGHT>
386.256

> <EXACT_MASS>
386.070396247

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.259547190995114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-1.3731960566764911

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.948382134179056

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8743281665578015

> <JCHEM_PKA_STRONGEST_BASIC>
2.5732018797895355

> <JCHEM_POLAR_SURFACE_AREA>
128.18

> <JCHEM_REFRACTIVITY>
108.07240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prodif

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fosfluconazole

> <CAS>
194798-83-9

$$$$