442653
  -OEChem-04262404062D

 42 43  0     0  0  0  0  0  0999 V2000
    7.1962    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    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
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    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
    5.4641   -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
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    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
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.4631    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
    6.0201    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.5369    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
    3.1760    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  3  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442653

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAAAAAADATBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOiMgNJyKEMRqEMCIlxjWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-2,3-dihydropyridin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

> <PUBCHEM_IUPAC_NAME>
1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(3,4,5-trimethoxyphenyl)acryloyl]-2,3-dihydropyridin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VABYUUZNAVQNPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
317.12632271

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
317.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O

> <PUBCHEM_CACTVS_TPSA>
65.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.12632271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  8
13  17  8
14  15  1
16  19  8
17  18  8
18  20  8
19  20  8

$$$$