69899583
  -OEChem-04252421092D

 55 58  0     0  0  0  0  0  0999 V2000
   13.3923   -2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3923   -2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  2  0  0  0  0
  5 27  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 27  1  0  0  0  0
  7 29  1  0  0  0  0
  7 51  1  0  0  0  0
  8 31  1  0  0  0  0
  8 34  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  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  2  0  0  0  0
 12 23  1  0  0  0  0
 12 36  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  2  0  0  0  0
 15 38  1  0  0  0  0
 16 24  1  0  0  0  0
 16 39  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 33 35  2  0  0  0  0
 33 53  1  0  0  0  0
 34 35  1  0  0  0  0
 34 54  1  0  0  0  0
 35 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69899583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
708

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAAB1AAAHwAQAAAADAjBnhQ8wJLIEACoAzV3VACCgCA1AiAI2KE4ZNgIYPLAlZGUIQhglgDIyYcciMCOwAAAQAAQAACAAACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(2-pyridylmethylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[oxo-(2-pyridinylmethylamino)methyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(2-pyridylmethylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H20F3N3O2/c28-27(29,30)20-13-11-18(12-14-20)23-9-1-2-10-24(23)26(35)33-21-8-5-6-19(16-21)25(34)32-17-22-7-3-4-15-31-22/h1-16H,17H2,(H,32,34)(H,33,35)

> <PUBCHEM_IUPAC_INCHIKEY>
VJBOJBMJZOUEDM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
475.15076138

> <PUBCHEM_MOLECULAR_FORMULA>
C27H20F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
475.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=CC=CC(=C3)C(=O)NCC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=CC=CC(=C3)C(=O)NCC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
475.15076138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  14  8
10  15  8
11  16  8
12  23  8
14  19  8
15  20  8
16  24  8
17  22  8
17  25  8
18  19  8
18  20  8
21  22  8
21  26  8
23  24  8
25  28  8
26  28  8
31  32  8
32  33  8
33  35  8
34  35  8
8  31  8
8  34  8
9  11  8
9  12  8

$$$$