70578089
  -OEChem-05122421072D

 42 43  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
    5.4641    5.7500    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
    5.4641    3.7500    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
    6.3301    4.2500    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
    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    5.2500    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    5.7500    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
    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
    6.5422    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    4.3577    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
    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
    7.5062    5.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    6.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  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 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  8 27  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 27  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 28  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 29  1  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
70578089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OYAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwIEAAAADA6hmDIyzoAQRACJAqTSSwCCCAAkJ0AoiAEGb8oMJj+Ft5uCOaDm4BEI6cf6yDCOIEABIAACCABAgAJAAAQQAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13ClF3NO6/c1-10(24)6-7-28-17(25)13-9-12(3-4-15(13)23(26)27)29-16-5-2-11(8-14(16)19)18(20,21)22/h2-5,8-9H,6-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CXUGVURYVHZGAA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
431.0383493

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13ClF3NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
431.7

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

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

> <PUBCHEM_CACTVS_TPSA>
98.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.0383493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
12  14  8
12  15  8
13  15  8
13  18  8
14  20  8
16  23  8
16  24  8
18  20  8
21  25  8
21  26  8
23  25  8
24  26  8

$$$$