138506247
  -OEChem-06202408572D

 47 49  0     0  0  0  0  0  0999 V2000
    8.0622   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    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
    7.1962    1.5000    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
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    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
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0000    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
   10.6603   -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
    8.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    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
    2.8660    0.0000    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
    9.7942    2.0000    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
    7.4516   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1900    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
    2.8660   -0.6200    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
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.6900    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
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 36  1  0  0  0  0
 17 25  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 30  2  0  0  0  0
 25 40  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 31  2  0  0  0  0
 28 43  1  0  0  0  0
 29 31  1  0  0  0  0
 29 44  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138506247

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYAGAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwIAAAAADA7BmDQwxoMABACIAiVSUACCCAAhJwAIikAObsgMJiLFs5uGOCjkxhHI6IewwCAOAEAAYAAJAAQAgADAABIACAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2,3-dichlorophenyl)methyl]-<I>N</I>-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[(2,3-dichlorophenyl)methyl]-N-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2,3-bis(chloranyl)phenyl]methyl]-N-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,3-dichlorobenzyl)-N-[4-phenoxy-3-(trifluoromethyl)phenyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H16Cl2F3NO2/c1-2-21(30)29(14-15-7-6-10-19(24)22(15)25)16-11-12-20(18(13-16)23(26,27)28)31-17-8-4-3-5-9-17/h2-13H,1,14H2

> <PUBCHEM_IUPAC_INCHIKEY>
LTDXUNCJQPHZOF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
465.0510186

> <PUBCHEM_MOLECULAR_FORMULA>
C23H16Cl2F3NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
466.3

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

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

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.0510186

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  12  8
10  14  8
11  12  8
11  15  8
13  19  8
13  20  8
14  16  8
15  16  8
19  21  8
20  22  8
21  23  8
22  23  8
24  26  8
24  27  8
26  28  8
27  29  8
28  31  8
29  31  8

$$$$
