70579532
  -OEChem-04192410502D

 50 51  0     1  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   -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
    8.0622    2.5000    0.0000 N   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
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  3  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
    7.1962    6.0000    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
    8.0622    6.5000    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
    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   -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
    6.1181    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    5.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    7.0369    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
    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 28  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 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 18  3  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  CHG  2   8  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
70579532

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwIEAAAADQ6hmDIyzoAQRACZBiTSSwCCCAAkJ0AoiAEGb8oMpjuFt5uCOaDmwBEI6c/6yDCOIEABIAACCABAgAJAAAQQAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18ClF3N2O5/c1-2-3-4-13(11-26)12-31-20(28)16-10-15(6-7-18(16)27(29)30)32-19-8-5-14(9-17(19)22)21(23,24)25/h5-10,13H,2-4,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UCWGYTPJRZUMND-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.1

> <PUBCHEM_EXACT_MASS>
470.0856339

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18ClF3N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
470.8

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

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

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.0856339

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  12  3
19  21  8
19  22  8
21  24  8
22  23  8
23  25  8
24  25  8
26  28  8
26  29  8
27  30  8
27  31  8
28  30  8
29  31  8

$$$$