70551860
  -OEChem-05072401292D

 50 51  0     0  0  0  0  0  0999 V2000
    8.0622   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -6.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -6.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 30  1  0  0  0  0
  8 21  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 30  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  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
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 44  1  0  0  0  0
 32 45  1  0  0  0  0
 32 46  1  0  0  0  0
 32 47  1  0  0  0  0
 33 48  1  0  0  0  0
 33 49  1  0  0  0  0
 33 50  1  0  0  0  0
M  CHG  2   9  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
70551860

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OYAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwIEAAAADA6hmDIyzoAQRACJAiTSSwCCCAAkJ0AoiAEGb8oNJjuFt5uCOaDmwBEK6cf6yDCOIEABIAACCABAgAJAAAQQAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid 2-(3-methyl-1-oxobut-2-enoxy)ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-methylbut-2-enoyloxy)ethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

> <PUBCHEM_IUPAC_NAME>
2-(3-methylbut-2-enoyloxy)ethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methylbut-2-enoyloxy)ethyl 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid 2-(3-methylbut-2-enoyloxy)ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17ClF3NO7/c1-12(2)9-19(27)31-7-8-32-20(28)15-11-14(4-5-17(15)26(29)30)33-18-6-3-13(10-16(18)22)21(23,24)25/h3-6,9-11H,7-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BJUASJFKBFXDRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
487.0645641

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17ClF3NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
487.8

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

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

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.0645641

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
13  15  8
13  16  8
14  16  8
14  18  8
15  19  8
17  22  8
17  23  8
18  19  8
20  24  8
20  25  8
22  24  8
23  25  8

$$$$