Mrv1652306031607242D          

 24 27  0  0  1  0            999 V2000
    1.0443   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    3.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    4.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    1.4684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7972    2.1829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0443    2.2934    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    4.3041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227    4.8475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    3.8873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    3.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097    1.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    2.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  3  2  0  0  0  0
 15  4  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  6  0  0  0
 17  9  1  1  0  0  0
 17 12  1  6  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  2  0  0  0  0
 21 10  2  0  0  0  0
 22  9  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 16 24  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043889

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(O[C@]1(CN1C=NC=N1)C1=CC=C(F)C=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17+/m0/s1

> <INCHI_KEY>
ZMYFCFLJBGAQRS-DLBZAZTESA-N

> <FORMULA>
C17H13ClFN3O

> <MOLECULAR_WEIGHT>
329.76

> <EXACT_MASS>
329.0731179

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.875933519537696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.7350814813333324

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2621914014210036

> <JCHEM_POLAR_SURFACE_AREA>
43.24

> <JCHEM_REFRACTIVITY>
96.6864

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1,2,4-triazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epoxiconazole (Racemat)

> <CAS>
133855-98-8

$$$$