70690103
  -OEChem-04262415072D

 40 41  0     1  0  0  0  0  0999 V2000
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  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
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70690103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
393

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAQAAAADCzBmAYyBoLABACIAiFSEACCCAAgIAAIiIAOiMgNJyKEMRqEMCIl1hWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]-2,3-dihydro-1H-pyridin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydro-1H-pyridin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydro-1<I>H</I>-pyridin-6-one

> <PUBCHEM_IUPAC_NAME>
2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydro-1H-pyridin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydro-1H-pyridin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]-2,3-dihydro-1H-pyridin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19NO4/c1-19-13-9-11(10-14(20-2)16(13)21-3)7-8-12-5-4-6-15(18)17-12/h4,6-10,12H,5H2,1-3H3,(H,17,18)/b8-7+

> <PUBCHEM_IUPAC_INCHIKEY>
GZODAFIGXJBHLD-BQYQJAHWSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
289.13140809

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
289.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC2CC=CC(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)/C=C/C2CC=CC(=O)N2

> <PUBCHEM_CACTVS_TPSA>
56.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.13140809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  14  8
11  15  8
14  17  8
15  16  8
16  18  8
17  18  8
6  8  3

$$$$