57814955
  -OEChem-05122408192D

 41 41  0     1  0  0  0  0  0999 V2000
    6.1350    3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  8  6  1  1  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
 11  7  1  1  0  0  0
  7 21  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57814955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAQAAAADCzBmBQyAILAAACIAqFSEAACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgCIiAcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-(methylamino)-N-[(1R)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]propyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-(methylamino)-N-[(2R)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-(methylamino)-<I>N</I>-[(2<I>R</I>)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
(2R)-2-(methylamino)-N-[(2R)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-(methylamino)-N-[(2R)-3-oxidanylidene-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-N-[(1R)-2-keto-1-[4-(trifluoromethyl)benzyl]propyl]-2-(methylamino)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19F3N2O2/c1-9(19-3)14(22)20-13(10(2)21)8-11-4-6-12(7-5-11)15(16,17)18/h4-7,9,13,19H,8H2,1-3H3,(H,20,22)/t9-,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VYMHRSRWCMMNOL-NOZJJQNGSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
316.13986234

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19F3N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC(CC1=CC=C(C=C1)C(F)(F)F)C(=O)C)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C(=O)N[C@H](CC1=CC=C(C=C1)C(F)(F)F)C(=O)C)NC

> <PUBCHEM_CACTVS_TPSA>
58.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.13986234

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  14  8
10  15  8
14  19  8
15  20  8
18  19  8
18  20  8
8  6  5
11  7  5

$$$$