70579864
  -OEChem-04232418502D

 45 46  0     0  0  0  0  0  0999 V2000
    8.0622   -2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -5.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -5.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  3  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    5.2500    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    3.7500    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
    5.4641    3.2500    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
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  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
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    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
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    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
    5.4641   -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
    6.1181    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    4.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    5.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  2  0  0  0  0
  8 24  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
70579864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OYAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwIEAAAADA6hmDIyzoAQRACJAqTSSwKCCAAkJ0AoiAFGb8oMJjuFt5+COaDmwBEI6cf6yDCOIEABIAACCABAgAJAAAQQAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15ClF3NO6/c1-2-3-12(25)10-29-18(26)14-9-13(5-6-16(14)24(27)28)30-17-7-4-11(8-15(17)20)19(21,22)23/h4-9H,2-3,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BSCSAQHKDCCHDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
445.0539994

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15ClF3NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
445.8

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)COC(=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>
445.0539994

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  18  8
14  19  8
16  19  8
16  22  8
18  23  8
21  26  8
21  27  8
22  23  8
25  28  8
25  29  8
26  28  8
27  29  8

$$$$