57117418
  -OEChem-05042415322D

 50 51  0     1  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
    8.2269   -2.0784    0.0000 O   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
    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
   10.8250   -2.5784    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   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6910   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8250   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -2.0784    0.0000 C   0  0  3  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
    3.8968    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
    7.3609   -2.5784    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
    3.0878    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
    3.0308   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -1.0784    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
    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
   11.3619   -2.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3575   -1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604   -1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6944   -3.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4915   -3.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0010   -2.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2280   -1.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3810   -1.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050   -3.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8250   -4.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4450   -3.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -2.6984    0.0000 H   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
    7.1149   -1.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -0.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -1.0784    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
    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
  1 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 30  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 26  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 20 29  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  2  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 28 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57117418

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwIIAAAADR6hnj4yjpIIBACqAyTyTAKSDAAhpUAQ2CFuT5gNJqPF8t/GvCjkyBFK6AewwLAOBAABAAAACAAIAAIAAAAQAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20Cl2F4N2O3/c1-9(2)5-6-29-18(28)10(3)30-14-7-11(13(22)8-12(14)20)16-15(21)17(19(23,24)25)27(4)26-16/h7-10H,5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
VYHQLQPVSABQQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
470.0787105

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20Cl2F4N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
471.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCOC(=O)C(C)OC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)C(F)(F)F)C)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCOC(=O)C(C)OC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)C(F)(F)F)C)F)Cl

> <PUBCHEM_CACTVS_TPSA>
53.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.0787105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  20  8
11  19  8
17  26  3
18  24  8
18  25  8
19  23  8
20  23  8
22  24  8
22  27  8
25  28  8
27  28  8

$$$$