129051165
  -OEChem-06202408572D

 46 48  0     0  0  0  0  0  0999 V2000
    6.3301    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 29  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051165

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHwAAAAAADAzBmhQ8xpMIFACoAjV3VACCiCAxIiAI2CA+bNgMJuLE8ZuGOCjkxhHI6IewwCAOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(3-pyridylmethyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17F3N2O2/c1-2-21(28)27(15-16-7-6-12-26-14-16)17-10-11-20(19(13-17)22(23,24)25)29-18-8-4-3-5-9-18/h2-14H,1,15H2

> <PUBCHEM_IUPAC_INCHIKEY>
HHBWURMYTDWQKL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
398.12421228

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17F3N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
398.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N(CC1=CN=CC=C1)C2=CC(=C(C=C2)OC3=CC=CC=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N(CC1=CN=CC=C1)C2=CC(=C(C=C2)OC3=CC=CC=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
42.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.12421228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  11  8
10  12  8
12  15  8
13  15  8
14  18  8
14  19  8
18  22  8
20  24  8
20  25  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
7  19  8
7  23  8
8  11  8
8  13  8

$$$$
