132306307
  -OEChem-06192423272D

 34 35  0     0  0  0  0  0  0999 V2000
    5.3147   -2.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    1.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    0.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    0.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -0.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -4.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    3.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    4.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgAQAAAACCzhkAYwBIPABECIAKlSkAKCCAAkIAAIiIHODMgOJjKE9T+HGSjk1hGYqYaYFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(furan-2-carbonyl)-4-piperidyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[2-furanyl(oxo)methyl]-4-piperidinyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(furan-2-carbonyl)piperidin-4-yl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(furan-2-carbonyl)piperidin-4-yl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(furan-2-ylcarbonyl)piperidin-4-yl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(2-furoyl)-4-piperidyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2O3/c1-2-12(16)14-10-5-7-15(8-6-10)13(17)11-4-3-9-18-11/h2-4,9-10H,1,5-8H2,(H,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
LGZLNVGDOFJNRW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
248.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
248.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1CCN(CC1)C(=O)C2=CC=CO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1CCN(CC1)C(=O)C2=CC=CO2

> <PUBCHEM_CACTVS_TPSA>
62.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.11609238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
13  14  8
14  16  8
16  17  8
2  13  8
2  17  8

$$$$
