129051180
  -OEChem-06202408572D

 38 39  0     0  0  0  0  0  0999 V2000
    2.3660   -1.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 26  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IcAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwAAAAAADAjBmhQ8wJMIEACoAjV3VACCgCAxAiAI2CA4ZNgIIOLA0ZGEIAhghgDIyIcQgEAOAAACQAAAAAAAAASAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyridylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyridinylmethyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3,5-bis(trifluoromethyl)phenyl]-<I>N</I>-(pyridin-3-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyridylmethyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12F6N2O/c1-2-15(26)25(10-11-4-3-5-24-9-11)14-7-12(16(18,19)20)6-13(8-14)17(21,22)23/h2-9H,1,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
BOOHBGPSOIVVJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
374.08538198

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12F6N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
374.28

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

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

> <PUBCHEM_CACTVS_TPSA>
33.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.08538198

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  13  8
12  14  8
13  15  8
14  16  8
15  16  8
17  21  8
17  22  8
21  24  8
24  25  8
9  22  8
9  25  8

$$$$
