126831924
  -OEChem-06192423262D

 33 33  0     1  0  0  0  0  0999 V2000
    8.9282   -1.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -2.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -0.4510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4370    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 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126831924

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
342

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMYAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHwAQAAAACCjBgBQAAAPAAACIACFSEACAAAAAAAAIAIAIAEAAQAIAgAAUAAAAFgCAAIEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[1-(2,2,2-trifluoroacetyl)-2-piperidyl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[1-(2,2,2-trifluoro-1-oxoethyl)-2-piperidinyl]methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[1-[2,2,2-tris(fluoranyl)ethanoyl]piperidin-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[1-(2,2,2-trifluoroacetyl)-2-piperidyl]methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15F3N2O2/c1-2-9(17)15-7-8-5-3-4-6-16(8)10(18)11(12,13)14/h2,8H,1,3-7H2,(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
JFEDIYMXAJMURI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
264.10856221

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15F3N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
264.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC1CCCCN1C(=O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC1CCCCN1C(=O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.10856221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
8  13  3

$$$$
