Mrv1652306031607262D          

 29 30  0  0  0  0            999 V2000
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    6.7105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    8.1395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 12  2  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26  3  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 27 18  1  0  0  0  0
 28 12  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 29 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043916

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOCCOC(=O)C(C)OC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3

> <INCHI_KEY>
MIJLZGZLQLAQCM-UHFFFAOYSA-N

> <FORMULA>
C19H19ClF3NO5

> <MOLECULAR_WEIGHT>
433.81

> <EXACT_MASS>
433.0903849

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.57936174307366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.677014047333333

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.799888819326425

> <JCHEM_POLAR_SURFACE_AREA>
66.88000000000001

> <JCHEM_REFRACTIVITY>
98.83680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
haloxyfop-etotyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
Haloxyfop-etotyl

> <CAS>
87237-48-7

$$$$