Mrv1572004191602172D          

 20 21  0  0  0  0            999 V2000
   -0.9059    5.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    6.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    3.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.7661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.6090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    3.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.8786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    5.8305    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 10  2  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008192

> <DATABASE_NAME>
chemdb

> <SMILES>
C[Si](C)(C)CC(O)(CN1C=NC=N1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3

> <INCHI_KEY>
YABFPHSQTSFWQB-UHFFFAOYSA-N

> <FORMULA>
C14H20FN3OSi

> <MOLECULAR_WEIGHT>
293.417

> <EXACT_MASS>
293.135966974

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.28492082753678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
2.3316

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.375095416980432

> <JCHEM_PKA_STRONGEST_BASIC>
2.2632761903501195

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
85.2472

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Simeconazole

> <CAS>
149508-90-7

$$$$