127124980
  -OEChem-06202408572D

 26 26  0     0  0  0  0  0  0999 V2000
    2.0000   -1.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.6160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.1160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   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
    4.5981    1.2500    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
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    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   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
127124980

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByIcAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAQAAAADAiBmBAwwILAAACIAiVSUACCAAAhAgAIiAAAZMgIICLAkZGEIAhglADIyIcQgEAOAAACQAAAAAAAAASAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H7F6NO/c1-2-9(19)18-8-4-6(10(12,13)14)3-7(5-8)11(15,16)17/h2-5H,1H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
OQVKOZLZNWNAHC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
283.04318282

> <PUBCHEM_MOLECULAR_FORMULA>
C11H7F6NO

> <PUBCHEM_MOLECULAR_WEIGHT>
283.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.04318282

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  13  8
11  14  8
9  12  8
9  13  8

$$$$
