68606139
  -OEChem-04242405072D

 44 45  0     0  0  0  0  0  0999 V2000
    2.0000    0.4936    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.7852    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -0.7852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    4.2852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    3.5807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -2.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -3.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -2.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562   -3.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6883   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    2.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    3.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    2.9271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567   -1.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -1.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    3.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -1.6652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802   -4.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271   -4.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002   -3.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3783   -3.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2252   -3.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9983   -2.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 28  1  0  0  0  0
  9 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  3  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68606139

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OYAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwIIAAAADA6hnj4yjpIIBACqAyTyTACSDAAhpUAQ2CAuT9gNJqPF89vGvCjmyBlK6QewwLAOBAABAAAACAAIAAIAAAAQAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoate

> <PUBCHEM_IUPAC_NAME>
methyl 4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15Cl2F3N2O5/c1-24-16(29-17(21)22)14(19)15(23-24)9-5-12(10(18)6-11(9)20)28-7-8(26-2)4-13(25)27-3/h4-6,17H,7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UFXLQIQGMMKGAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
454.0310115

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15Cl2F3N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
455.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=C(C(=N1)C2=CC(=C(C=C2F)Cl)OCC(=CC(=O)OC)OC)Cl)OC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=C(C(=N1)C2=CC(=C(C=C2F)Cl)OCC(=CC(=O)OC)OC)Cl)OC(F)F

> <PUBCHEM_CACTVS_TPSA>
71.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.0310115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  16  8
12  14  8
13  17  8
13  19  8
14  15  8
15  16  8
17  18  8
18  20  8
19  21  8
20  21  8
24  26  1

$$$$