Mrv0541 04251301022D          

 23 23  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  2  0  0  0  0
  9 23  2  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3849

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCC(C)OC(=O)COC1=NC(F)=C(Cl)C(N)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20)

> <INCHI_KEY>
OLZQTUCTGLHFTQ-UHFFFAOYSA-N

> <FORMULA>
C15H21Cl2FN2O3

> <MOLECULAR_WEIGHT>
367.243

> <EXACT_MASS>
366.091326167

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.518197633449844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetate

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.806213056333332

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.406510683775779

> <JCHEM_POLAR_SURFACE_AREA>
74.44

> <JCHEM_REFRACTIVITY>
89.168

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluroxypyr-meptyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3849

> <NAME>
Fluroxypyr-meptyl

> <CAS>
81406-37-3

> <SYNONYMS>
1-Methylheptyl ((4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy)acetate; 1-Methylheptyl (4-amino-3,5-dichloro-6-fluoro-2-pyridyloxy)acetate; 1-Methylheptyl [(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetate; 2-Octanyl [(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate; Fluroxypyr 1-methylheptyl ester; Fluroxypyr methyl heptyl; methylheptyl 2-(4-amino-3,5-dichloro-6-fluoro-2-pyridyloxy)acetate; octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetate; Spotlight; Starane; [(4-amino-3,5-dichloro-6fluoro-2-pyridinyl)oxy]acetic acid

> <TYPES>
Organic Compound; Organochloride; Amine; Organofluoride; Ether; Ester; Herbicide; Industrial/Workplace Toxin; Synthetic Compound

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