60159098
  -OEChem-05042420472D

 56 59  0     1  0  0  0  0  0999 V2000
    5.3506   -3.1354    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845   -1.7694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506   -1.4034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826    0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    2.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624    1.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5467    3.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3916   -0.6816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    0.2694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7736   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5826   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5826   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7166   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4486   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7166   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4486   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5826   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6807    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6807    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5467    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2072   -0.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636   -1.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173   -0.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    0.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    0.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9856   -2.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4117    3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147    0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9856   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5826   -4.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147    3.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2176    1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -1.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -2.7045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -2.2039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1667    4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5467    4.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9267    4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 29  1  0  0  0  0
  7 35  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 38  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
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 25  1  0  0  0  0
 19 41  1  0  0  0  0
 20 27  1  0  0  0  0
 20 42  1  0  0  0  0
 21 28  2  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 30 32  1  0  0  0  0
 30 49  1  0  0  0  0
 31 33  2  0  0  0  0
 31 50  1  0  0  0  0
 32 34  2  0  0  0  0
 32 51  1  0  0  0  0
 33 34  1  0  0  0  0
 33 52  1  0  0  0  0
 34 53  1  0  0  0  0
 35 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
788

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAABUAAAHwAUAAAADEzBmBYyBoLQBACoA6FyEAKCCAAkIAAIiIF+DNgOJrqMtRuEMShkxhGYqYeYzPDOoAAAAAAQAABAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-5-(4-methoxybenzoyl)-3-[2-(trifluoromethyl)phenyl]-4H-isoxazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(4-methoxyphenyl)-oxomethyl]-N-(phenylmethyl)-3-[2-(trifluoromethyl)phenyl]-4H-isoxazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-5-(4-methoxybenzoyl)-3-[2-(trifluoromethyl)phenyl]-4<I>H</I>-1,2-oxazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-5-(4-methoxybenzoyl)-3-[2-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(4-methoxyphenyl)carbonyl-N-(phenylmethyl)-3-[2-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-5-p-anisoyl-3-[2-(trifluoromethyl)phenyl]-2-isoxazoline-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21F3N2O4/c1-34-19-13-11-18(12-14-19)23(32)25(24(33)30-16-17-7-3-2-4-8-17)15-22(31-35-25)20-9-5-6-10-21(20)26(27,28)29/h2-14H,15-16H2,1H3,(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
CBFZWEGLWOAWIB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
482.14534164

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21F3N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
482.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C(=O)C2(CC(=NO2)C3=CC=CC=C3C(F)(F)F)C(=O)NCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(=O)C2(CC(=NO2)C3=CC=CC=C3C(F)(F)F)C(=O)NCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
77

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.14534164

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  3
15  17  8
15  19  8
16  20  8
16  21  8
17  22  8
19  25  8
20  27  8
21  28  8
22  26  8
24  30  8
24  31  8
25  26  8
27  29  8
28  29  8
30  32  8
31  33  8
32  34  8
33  34  8

$$$$