68347621
  -OEChem-05072411282D

 41 42  0     0  0  0  0  0  0999 V2000
    4.5981   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 N   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
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    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
    4.5981   -0.5000    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
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    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
    4.5981   -2.5000    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
    3.7320   -1.0000    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
    5.4641    1.0000    0.0000 C   0  0  0  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
    3.7320   -4.0000    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
    6.1181    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1900    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
    4.0611    0.8100    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
    6.0201   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.9631    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
    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
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  2  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68347621

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAAAAAADATBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOiMgNJiKEMRqEMCIkxjGKqYeAwHAOIAADAAAIQABAAAYAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(E)-3-(3,4-dimethoxy-5-methyl-phenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(E)-3-(3,4-dimethoxy-5-methylphenyl)-1-oxoprop-2-enyl]-2,3-dihydropyridin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(<I>E</I>)-3-(3,4-dimethoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(E)-3-(3,4-dimethoxy-5-methyl-phenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(E)-3-(3,4-dimethoxy-5-methyl-phenyl)acryloyl]-2,3-dihydropyridin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19NO4/c1-12-10-13(11-14(21-2)17(12)22-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+

> <PUBCHEM_IUPAC_INCHIKEY>
OKGPIRJUAXMUPA-BQYQJAHWSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
301.13140809

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
301.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.13140809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  14  8
10  17  8
12  14  8
12  15  8
15  16  8
16  17  8

$$$$