54722207
  -OEChem-05122402202D

 41 42  0     0  0  0  0  0  0999 V2000
    2.0000    0.3986    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.8802    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -0.8802    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    4.1902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    3.4857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -2.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -3.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    2.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    2.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    2.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567   -1.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -1.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    3.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271   -2.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   -4.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5762    0.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562    0.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362    0.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 21  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 19  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 38  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  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 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 17 29  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
 20 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  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
M  END
> <PUBCHEM_COMPOUND_CID>
54722207

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OYAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwIICAAADA6hnj4yjpIIBgCqAyTyTACSDAAhpUAQ2CAuT9gNJqPF89vGvCjmyBlL6QewwLAOBAABAAAACAAIAAIAAAAQAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13Cl2F3N2O5/c1-23-15(28-16(20)21)13(18)14(22-23)8-4-11(9(17)5-10(8)19)27-6-7(24)3-12(25)26-2/h3-5,16,24H,6H2,1-2H3/b7-3+

> <PUBCHEM_IUPAC_INCHIKEY>
FXXJFPFEXZTWOO-XVNBXDOJSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
440.0153614

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13Cl2F3N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
441.2

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

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

> <PUBCHEM_CACTVS_TPSA>
82.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.0153614

> <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>
1

> <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>
11  12  8
11  16  8
12  13  8
13  15  8
14  17  8
14  18  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$