70587067
  -OEChem-04262423402D

 43 44  0     0  0  0  0  0  0999 V2000
    8.0622   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  2  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 18  1  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 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  2  0  0  0  0
 28 43  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
70587067

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OQAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwIEAAAADE6BmCoyzoAQRACJAiTSSwKCCAAkJ0AoiAFGb8oNJjuFt5+COaDmwBEK6cf6yDCOAGABAACCCAAAwAIAAQQQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-methoxy-1,1-dimethyl-2-oxo-ethyl) 5-(2,4-dichloro-6-fluoro-phenoxy)-2-nitro-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2,4-dichloro-6-fluorophenoxy)-2-nitrobenzoic acid (1-methoxy-2-methyl-1-oxopropan-2-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1-methoxy-2-methyl-1-oxopropan-2-yl) 5-(2,4-dichloro-6-fluorophenoxy)-2-nitrobenzoate

> <PUBCHEM_IUPAC_NAME>
(1-methoxy-2-methyl-1-oxopropan-2-yl) 5-(2,4-dichloro-6-fluorophenoxy)-2-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-methoxy-2-methyl-1-oxidanylidene-propan-2-yl) 5-[2,4-bis(chloranyl)-6-fluoranyl-phenoxy]-2-nitro-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2,4-dichloro-6-fluoro-phenoxy)-2-nitro-benzoic acid (2-keto-2-methoxy-1,1-dimethyl-ethyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14Cl2FNO7/c1-18(2,17(24)27-3)29-16(23)11-8-10(4-5-14(11)22(25)26)28-15-12(20)6-9(19)7-13(15)21/h4-8H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ASQLWCSEUBEKOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.1

> <PUBCHEM_EXACT_MASS>
445.0131353

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14Cl2FNO7

> <PUBCHEM_MOLECULAR_WEIGHT>
446.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(=O)OC)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)Cl)F)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(=O)OC)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)Cl)F)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.0131353

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
16  19  8
18  21  8
19  20  8
20  22  8
21  22  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$