57063116
  -OEChem-04232417322D

 44 45  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
    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
    9.0930   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9590   -3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5930   -1.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5930   -3.4445    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
    3.8968   -0.5784    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
    3.0878    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
    7.3609   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -2.0784    0.0000 C   0  0  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
    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
    9.6490   -3.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4959   -3.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2690   -2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1299   -2.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9030   -1.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0560   -1.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0560   -3.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2830   -3.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1299   -3.7545    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
    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
    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
    2.4938   -2.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 28  2  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57063116

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwIIAAAADE6hnj4yjpIIBACqAyTyTAKSDAAhpUAQ2CBuT5gNJqPF8t/GvCjkyBFK6AewwLAOBAABAAAACAAIAAIAAAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl 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 tert-butyl ester

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl 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 tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16Cl2F4N2O3/c1-16(2,3)28-12(26)7-27-11-5-8(10(20)6-9(11)18)14-13(19)15(17(21,22)23)25(4)24-14/h5-6H,7H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
IKMCMPUTMNNXCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
442.0474104

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16Cl2F4N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
443.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(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)(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>
442.0474104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  18  8
11  16  8
16  19  8
17  20  8
17  24  8
18  19  8
20  21  8
21  27  8
24  28  8
27  28  8

$$$$