Mrv0541 09261217592D          
 
 24 25  0  0  0  0            999 V2000
   13.7373  -10.3427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9799  -11.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8048  -11.1442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0720  -10.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4122   -9.8683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4856  -11.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6776  -11.6921    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8137  -12.5587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9023  -12.4556    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7778   -9.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4923  -10.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2067   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9212  -10.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2067   -9.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6269   -9.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3272  -10.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0417   -9.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0417   -9.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3414   -8.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6269   -9.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7644   -8.6956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9212  -11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6270  -11.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1980  -11.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3843

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3

> <INCHI_KEY>
IANUJLZYFUDJIH-UHFFFAOYSA-N

> <FORMULA>
C14H13F4N3O2S

> <MOLECULAR_WEIGHT>
363.331

> <EXACT_MASS>
363.066460185

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.453444430449856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-fluorophenyl)-N-(propan-2-yl)-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}acetamide

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.2227001976666667

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.575796702066459

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9694741932243445

> <JCHEM_POLAR_SURFACE_AREA>
55.32000000000001

> <JCHEM_REFRACTIVITY>
79.63820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluthiamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3843

> <NAME>
Flufenacet

> <CAS>
142459-58-3

> <SYNONYMS>
4'-Fluoro-N-isopropyl-2-(5-trifluoromethyl-1,3,4-thiadiazol-2-yloxy)acetanilide; Fluthiamide; N-(4-Fluorophenyl)-N-(1-methylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide; N-(4-Fluorophenyl)-N-(propan-2-yl)-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}acetamide; N-(4-Fluorophenyl)-N-isopropyl-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yloxy]acetamide; N-(4-Fluorophenyl)-N-isopropyl-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}acetamide; N-Isopropyl-(5-trifluoromethyl-1,3,4-thiadiazol-2-yl)-(4'-fluorooxyacetanilide); Thiafluamide

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Ether; Amide; Herbicide; Synthetic Compound

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