70596142
  -OEChem-05042401222D

 37 38  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
    6.3301   -0.8170    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
    6.3301    2.1830    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
    7.1962    0.6830    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
    5.4641    1.6830    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
    5.4641   -1.3170    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
    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
    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
    8.9282    1.6830    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
    2.8660   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1830    0.0000 C   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
    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
    4.9272    0.3730    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
    8.9282    1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  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 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 25  1  0  0  0  0
  9 25  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 24  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 27  2  0  0  0  0
 24 35  1  0  0  0  0
 27 36  1  0  0  0  0
 27 37  1  0  0  0  0
M  CHG  3   6  -1   8  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
70596142

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OYAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwIEAAAADA6BmDAwzoAQRACJAiTSSwCCCAAkJUAoiAEGT8oMJjuFt5uCOaDmwBEI6cf6yPCOIEADIAACCABAgAZAAAQQAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-prop-2-enylbenzoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-prop-2-enylbenzoate

> <PUBCHEM_IUPAC_NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-prop-2-enylbenzoate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11ClF3NO5/c1-2-3-9-6-11(8-12(16(23)24)15(9)22(25)26)27-14-5-4-10(7-13(14)18)17(19,20)21/h2,4-8H,1,3H2,(H,23,24)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
NCFYQWMEGXAZFU-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
400.0199596

> <PUBCHEM_MOLECULAR_FORMULA>
C17H10ClF3NO5-

> <PUBCHEM_MOLECULAR_WEIGHT>
400.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC1=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>
C=CCC1=C(C(=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)C(=O)[O-])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.0199596

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  12  8
11  14  8
12  16  8
13  14  8
13  17  8
16  17  8
18  20  8
18  21  8
19  22  8
19  23  8
20  22  8
21  23  8

$$$$