57224741
  -OEChem-05132405362D

 41 42  0     0  0  0  0  0  0999 V2000
    2.1367    0.7003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -3.5784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -0.5784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    3.5784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    3.3572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -2.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269   -2.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -3.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    1.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    1.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9590   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998   -0.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490    3.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830    3.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5560   -2.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -2.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934   -1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964   -1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2690   -2.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4959   -1.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490   -1.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730   -3.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930   -4.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130   -3.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 27  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 23 33  1  0  0  0  0
 24 27  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57224741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7McAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwIIAAAADB6hnj4yjpIIBACqAyTyTAKSDAAhpUAQ2CBuT5gNJqPF8t/GvCjkyBFK6AewwLAOBAABAAAACAAIAAIAAAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-phenoxy]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)-3-pyrazolyl]-4-fluorophenoxy]acetic acid propan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-yl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]acetate

> <PUBCHEM_IUPAC_NAME>
propan-2-yl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl 2-[2-chloranyl-5-[4-chloranyl-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoranyl-phenoxy]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-phenoxy]acetic acid isopropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14Cl2F4N2O3/c1-7(2)27-12(25)6-26-11-4-8(10(19)5-9(11)17)14-13(18)15(16(20,21)22)24(3)23-14/h4-5,7H,6H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
FREJBPAOADBKEZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
428.0317603

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14Cl2F4N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
429.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)C(F)(F)F)C)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)C(F)(F)F)C)F)Cl

> <PUBCHEM_CACTVS_TPSA>
53.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.0317603

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
11  12  8
12  15  8
13  15  8
14  16  8
14  18  8
16  17  8
17  22  8
18  23  8
22  23  8

$$$$