11714328
  -OEChem-05122416222D

 58 59  0     0  0  0  0  0  0999 V2000
    0.0000    4.2788    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   13.0704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1796   10.0704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    8.0704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    7.3659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    6.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796   14.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116   16.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796   16.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    5.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    4.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    7.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796   13.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8222    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   12.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456   12.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   11.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456   11.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796   11.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456   14.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456   15.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    5.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    6.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    6.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    7.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   12.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5122    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   11.2604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   11.2604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   13.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6562   14.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116   16.6904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 33  1  0  0  0  0
  4 37  1  0  0  0  0
  5 22  1  0  0  0  0
  6 28  1  0  0  0  0
  7 28  1  0  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
  9 23  1  0  0  0  0
  9 27  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 38  1  0  0  0  0
 12 29  2  0  0  0  0
 13 39  1  0  0  0  0
 13 58  1  0  0  0  0
 14 39  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 30 32  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 50  1  0  0  0  0
 35 37  2  0  0  0  0
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 36 37  1  0  0  0  0
 36 55  1  0  0  0  0
 38 39  1  0  0  0  0
 38 56  1  0  0  0  0
 38 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11714328

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAHAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwIICAAADA6hnj4yjpIIBgCqAyTyTAKSDAAhpUAY2CBuT5gNJqPF89/GvCjmyBlL6AewwLAOBCABAACACAAIQAIAAQAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,4-dichlorophenoxy)acetic acid;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-phenoxy]acetate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,4-dichlorophenoxy)acetic acid;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate

> <PUBCHEM_IUPAC_NAME>
2-(2,4-dichlorophenoxy)acetic acid;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,4-bis(chloranyl)phenoxy]ethanoic acid;ethyl 2-[5-[5-[bis(fluoranyl)methoxy]-4-chloranyl-1-methyl-pyrazol-3-yl]-2-chloranyl-4-fluoranyl-phenoxy]ethanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13Cl2F3N2O4.C8H6Cl2O3/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h4-5,15H,3,6H2,1-2H3;1-3H,4H2,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
NTTMTXDJSVKOCR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
633.986896

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19Cl4F3N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
634.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
631.989846

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  20  8
16  17  8
17  19  8
18  21  8
18  22  8
19  20  8
21  23  8
22  24  8
23  25  8
24  25  8
31  33  8
31  34  8
33  35  8
34  36  8
35  37  8
36  37  8

$$$$