Mrv0541 04251301062D          

 23 24  0  0  0  0            999 V2000
   -1.3222    0.7634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.2384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -0.9971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -2.4261    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -2.9491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -1.7116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3930

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2

> <INCHI_KEY>
LQDARGUHUSPFNL-UHFFFAOYSA-N

> <FORMULA>
C13H11Cl2F4N3O

> <MOLECULAR_WEIGHT>
372.146

> <EXACT_MASS>
371.021530223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.739730453006178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.8632617889999996

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.88284833854008

> <JCHEM_PKA_STRONGEST_BASIC>
2.2836074390052428

> <JCHEM_POLAR_SURFACE_AREA>
39.94

> <JCHEM_REFRACTIVITY>
89.29090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetraconazole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3930

> <NAME>
Tetraconazole

> <CAS>
112281-77-3

> <SYNONYMS>
(RS)-2-(2,4-Dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propyl 1,1,2,2-tetrafluoroethyl ether; 1-[2-(2,4-Dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole; Eminent

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Organofluoride; Ether; Synthetic Compound; Fungicide

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