108814470
  -OEChem-06192423242D

 27 27  0     0  0  0  0  0  0999 V2000
    5.5981    2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 25  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  CHG  2   8  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
108814470

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
381

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMcAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAUAAAADAjBmBQwwILQQACJAiVSUwCCAAAhAgAgiACAZIgIYCLAkZGUIAhglADIyAcQgEAOAAACQAAAAAAAAASAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-2-nitroacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3,5-bis(trifluoromethyl)phenyl]-2-nitroacetamide

> <PUBCHEM_IUPAC_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-2-nitroacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H6F6N2O3/c11-9(12,13)5-1-6(10(14,15)16)3-7(2-5)17-8(19)4-18(20)21/h1-3H,4H2,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
CVBBHJPSRKRZPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
316.02826103

> <PUBCHEM_MOLECULAR_FORMULA>
C10H6F6N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
316.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C=C1C(F)(F)F)NC(=O)C[N+](=O)[O-])C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C=C1C(F)(F)F)NC(=O)C[N+](=O)[O-])C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.02826103

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  15  8
12  16  8
13  16  8
13  17  8
14  15  8
14  17  8

$$$$
