91649
  -OEChem-05082408152D

 31 31  0     0  0  0  0  0  0999 V2000
    3.5981    2.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -3.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592   -2.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862   -3.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331   -3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -1.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062   -0.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592   -1.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
91649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAUCAAADEyBmBAywILQQgCJAiVSUwKCAAAhAgAoiAFAZIoKICLAkZGEIAhglADYyAcQgAAOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-2-methyl-<I>N</I>-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-2-oxidanyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
YPQLFJODEKMJEF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
292.06709132

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11F3N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
292.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.06709132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  16  8
12  18  8
15  16  8
15  17  8
17  19  8
18  19  8

$$$$