168268673
  -OEChem-06192423322D

 46 48  0     0  0  0  0  0  0999 V2000
    7.3301    2.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    2.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    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 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  2  0  0  0  0
  8 27  3  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 19 27  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  1  0  0  0  0
 25 42  1  0  0  0  0
 26 29  2  0  0  0  0
 26 43  1  0  0  0  0
 28 30  2  0  0  0  0
 28 44  1  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168268673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHwAAAAAADAzBmhQ8xpMIFAC4BjV3VACCiCAxIiAI2CE+bJgMpuLE8ZuGOCjkxhHI6AewwCAOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyano-N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(3-pyridylmethyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyano-N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(3-pyridinylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyano-<I>N</I>-[4-phenoxy-3-(trifluoromethyl)phenyl]-<I>N</I>-(pyridin-3-ylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-cyano-N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyano-N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyano-N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(3-pyridylmethyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16F3N3O2/c23-22(24,25)19-13-17(8-9-20(19)30-18-6-2-1-3-7-18)28(21(29)10-11-26)15-16-5-4-12-27-14-16/h1-9,12-14H,10,15H2

> <PUBCHEM_IUPAC_INCHIKEY>
VKGCEWZNRVFJCM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
411.11946125

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
411.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)OC2=C(C=C(C=C2)N(CC3=CN=CC=C3)C(=O)CC#N)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)OC2=C(C=C(C=C2)N(CC3=CN=CC=C3)C(=O)CC#N)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
66.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.11946125

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  12  8
11  14  8
13  16  8
14  16  8
15  20  8
15  21  8
20  23  8
22  25  8
22  26  8
23  24  8
25  28  8
26  29  8
28  30  8
29  30  8
7  21  8
7  24  8
9  12  8
9  13  8

$$$$
