70572321
  -OEChem-05092409012D

 44 46  0     0  0  0  0  0  0999 V2000
    8.0622   -1.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 N   0  3  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
    5.4641   -0.2500    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
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  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
    3.7320   -0.2500    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
    5.4641    3.7500    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    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    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
    6.3301    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 27 29  1  0  0  0  0
 27 40  1  0  0  0  0
 28 30  2  0  0  0  0
 28 41  1  0  0  0  0
 29 31  2  0  0  0  0
 29 42  1  0  0  0  0
 30 31  1  0  0  0  0
 30 43  1  0  0  0  0
 31 44  1  0  0  0  0
M  CHG  2   8  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
70572321

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OYAEAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwIEAAAADA6hmDIwzoAQRACJAiTSSwCCCAAkJ0AoiAEGb8oMJjuFt5uCOaDmwBEI6cf6yDCOIEABIAACCABAgAJAAAQQAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (phenylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

> <PUBCHEM_IUPAC_NAME>
benzyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid benzyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H13ClF3NO5/c22-17-10-14(21(23,24)25)6-9-19(17)31-15-7-8-18(26(28)29)16(11-15)20(27)30-12-13-4-2-1-3-5-13/h1-11H,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
UZJROTHAYZQOJQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.9

> <PUBCHEM_EXACT_MASS>
451.0434347

> <PUBCHEM_MOLECULAR_FORMULA>
C21H13ClF3NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
451.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC(=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)COC(=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>
451.0434347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11  13  8
11  14  8
12  14  8
12  16  8
13  17  8
15  22  8
15  23  8
16  17  8
18  24  8
18  25  8
20  27  8
20  28  8
22  24  8
23  25  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$