62276
  -OEChem-04262418592D

 46 47  0     1  0  0  0  0  0999 V2000
    8.0622   -2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -5.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -5.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    4.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    5.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  8 19  2  0  0  0  0
  9 26  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 26  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 35  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 30 31  1  0  0  0  0
 30 42  1  0  0  0  0
 30 43  1  0  0  0  0
 31 44  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
M  CHG  2  10  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
62276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OYAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwIEAAAADB6hmDIyzoAQRACJAiTSSwKCCAAkJ0AoiAFGb8oNJjuFt5+COaDmwBEK6cf6yDCOIEABIAACCABAgAJAAAQQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-ethoxy-1-methyl-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-ethoxy-1-oxopropan-2-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

> <PUBCHEM_IUPAC_NAME>
(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-ethoxy-1-oxidanylidene-propan-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2-ethoxy-2-keto-1-methyl-ethyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CONWAEURSVPLRM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
461.0489140

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15ClF3NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
461.8

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

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

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.0489140

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
14  23  3
15  17  8
15  18  8
16  21  8
18  21  8
20  24  8
20  25  8
22  27  8
22  28  8
24  27  8
25  28  8

$$$$