70559558
  -OEChem-05082401102D

 48 49  0     0  0  0  0  0  0999 V2000
    6.3301   -2.8170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1830    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    1.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023    2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    3.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063    3.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7 22  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 26  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  CHG  3   8  -1  10  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
70559558

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OYAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwIEAAAADQ6hmDIyzoAQRACJAiTSSwCCCAAkJUAoiAEGT8oMJjuFt5uCOaDmwBEI6cf66PyOIEADIAACCABAgAZAAAQQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-[2-(2-methylpropanoyloxy)ethyl]-2-nitro-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-[2-(2-methyl-1-oxopropoxy)ethyl]-2-nitrobenzoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-[2-(2-methylpropanoyloxy)ethyl]-2-nitrobenzoate

> <PUBCHEM_IUPAC_NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-[2-(2-methylpropanoyloxy)ethyl]-2-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-3-[2-(2-methylpropanoyloxy)ethyl]-2-nitro-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-isobutyryloxyethyl)-2-nitro-benzoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17ClF3NO7/c1-10(2)19(28)31-6-5-11-7-13(9-14(18(26)27)17(11)25(29)30)32-16-4-3-12(8-15(16)21)20(22,23)24/h3-4,7-10H,5-6H2,1-2H3,(H,26,27)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
WTHFXMTTYDBODQ-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
474.0567390

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16ClF3NO7-

> <PUBCHEM_MOLECULAR_WEIGHT>
474.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)OCCC1=C(C(=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)C(=O)[O-])[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)OCCC1=C(C(=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)C(=O)[O-])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.0567390

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
13  16  8
13  17  8
16  19  8
17  18  8
18  21  8
19  21  8
25  27  8
25  28  8
27  30  8
28  31  8
29  30  8
29  31  8

$$$$