53494929
  -OEChem-04262413572D

 39 40  0     0  0  0  0  0  0999 V2000
    4.5981   -2.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2359    3.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6807    2.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    3.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    2.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
53494929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAAAAAADATBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOiMgNJyKEMRqAMCIlxjWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2H-pyrrol-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(Z)-1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-2H-pyrrol-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(<I>Z</I>)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2<I>H</I>-pyrrol-5-one

> <PUBCHEM_IUPAC_NAME>
1-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2H-pyrrol-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2H-pyrrol-5-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17NO5/c1-20-12-9-11(10-13(21-2)16(12)22-3)6-7-15(19)17-8-4-5-14(17)18/h4-7,9-10H,8H2,1-3H3/b7-6-

> <PUBCHEM_IUPAC_INCHIKEY>
RZTXFCPQEOFMDN-SREVYHEPSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
303.11067264

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
303.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CC=CC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)/C=C\C(=O)N2CC=CC2=O

> <PUBCHEM_CACTVS_TPSA>
65.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.11067264

> <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
11  15  8
8  14  8
8  15  8
9  10  8
9  11  8

$$$$