70577556
  -OEChem-05092405412D

 50 52  0     1  0  0  0  0  0999 V2000
    4.5981    4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -5.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -5.5000    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   -1.5000    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  3  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    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
    4.5981    3.5000    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
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    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
    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
    5.4641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    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    6.5000    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   -4.5000    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   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.6900    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
    4.9272    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.3100    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
    6.3301    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.6900    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 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 40  1  0  0  0  0
 18 24  2  0  0  0  0
 18 41  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 33 50  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
70577556

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
687

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OYAGAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwIEAAAADB+hmHIwzoAQRACJAiTSSwCCCAAkJ0AoiAEGb8oMJjuFt5uCOaDmwBEI6cf6yLCOIEABIAACCABAgAJAAAQQAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-chloro-3-phenylpropan-2-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1-chloro-3-phenylpropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

> <PUBCHEM_IUPAC_NAME>
(1-chloro-3-phenylpropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-chloranyl-3-phenyl-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 (1-benzyl-2-chloro-ethyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H16Cl2F3NO5/c24-13-17(10-14-4-2-1-3-5-14)34-22(30)18-12-16(7-8-20(18)29(31)32)33-21-9-6-15(11-19(21)25)23(26,27)28/h1-9,11-12,17H,10,13H2

> <PUBCHEM_IUPAC_INCHIKEY>
YKQLTCOXQZJSNS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6

> <PUBCHEM_EXACT_MASS>
513.0357625

> <PUBCHEM_MOLECULAR_FORMULA>
C23H16Cl2F3NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
514.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(CCl)OC(=O)C2=C(C=CC(=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(CCl)OC(=O)C2=C(C=CC(=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
81.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
513.0357625

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
12  13  3
14  17  8
14  18  8
16  20  8
16  21  8
17  23  8
18  24  8
20  25  8
21  22  8
22  26  8
23  27  8
24  27  8
25  26  8
28  30  8
28  31  8
29  32  8
29  33  8
30  32  8
31  33  8

$$$$