121569161
  -OEChem-06192423252D

 36 37  0     0  0  0  0  0  0999 V2000
    5.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    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
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    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
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    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
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121569161

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAQAAAADADBmAQwAIPAAACIAiFWUACCAAAgAgAIiIAIBMgIICKAkRGEIAhglgCIiYcQgAAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[4-[(2-oxopyridin-1-yl)methyl]phenyl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[[4-[(2-oxopyridin-1-yl)methyl]phenyl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[4-[(2-oxidanylidenepyridin-1-yl)methyl]phenyl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(2-keto-1-pyridyl)methyl]benzyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N2O2/c1-2-15(19)17-11-13-6-8-14(9-7-13)12-18-10-4-3-5-16(18)20/h2-10H,1,11-12H2,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
GRUATHIOWQMDHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
268.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
268.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC1=CC=C(C=C1)CN2C=CC=CC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC1=CC=C(C=C1)CN2C=CC=CC2=O

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.121177757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  15  8
14  16  8
15  17  8
16  17  8
3  13  8
3  14  8
6  8  8
6  9  8
7  10  8
7  11  8
8  10  8
9  11  8

$$$$
