168268642
  -OEChem-06192423312D

 27 27  0     0  0  0  0  0  0999 V2000
    2.3660   -1.7010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4330    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
168268642

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAUAAAADAjBmBQywILQQACJAiVSUwCCAAAhAgAoiACAZIgIYCLAkZGUIAhglADIyAcQgAAOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-methyl-5-(trifluoromethyl)phenyl]-2-nitro-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-methyl-5-(trifluoromethyl)phenyl]-2-nitroacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-methyl-5-(trifluoromethyl)phenyl]-2-nitroacetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-methyl-5-(trifluoromethyl)phenyl]-2-nitroacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-methyl-5-(trifluoromethyl)phenyl]-2-nitro-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-methyl-5-(trifluoromethyl)phenyl]-2-nitro-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9F3N2O3/c1-6-2-3-7(10(11,12)13)4-8(6)14-9(16)5-15(17)18/h2-4H,5H2,1H3,(H,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
BYUSZQLRRSSBKE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
262.05652664

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
262.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(F)(F)F)NC(=O)C[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(F)(F)F)NC(=O)C[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.05652664

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  13  8
11  12  8
11  14  8
13  14  8
9  10  8
9  12  8

$$$$
