57274931
  -OEChem-04242420182D

 42 43  0     0  0  0  0  0  0999 V2000
    2.0000    0.2436    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.0352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.0352    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    4.0352    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    3.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -3.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562   -3.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -1.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6883   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567   -2.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -2.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -3.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6227   -3.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    1.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    2.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    2.6771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2208   -2.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237   -2.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    3.1614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3783   -3.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2252   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9983   -2.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57274931

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OYAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwIIAAAADA6hnj4yjpIIBACqAyTyTACSDAAhpUAQ2CEuT5gMJqfF8tvGvCjn6BlI6AewwLAOBAABAAAACAAIAAIAAAAQAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate

> <PUBCHEM_IUPAC_NAME>
ethyl 3-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]propanoate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15Cl2F3N2O4/c1-3-25-12(24)4-5-26-11-6-8(10(19)7-9(11)17)14-13(18)15(23(2)22-14)27-16(20)21/h6-7,16H,3-5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PFBXZSFHRAHMCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
426.0360968

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15Cl2F3N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
427.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCOC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CCOC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl

> <PUBCHEM_CACTVS_TPSA>
62.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.0360968

> <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  17  8
11  13  8
12  14  8
12  18  8
13  16  8
14  15  8
15  20  8
16  17  8
18  21  8
20  21  8

$$$$