72678432
  -OEChem-05052419572D

 45 46  0     0  0  0  0  0  0999 V2000
    2.0000    1.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    0.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129   -0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -3.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129   -2.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    1.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063    3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488   -0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129   -3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    3.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    3.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217    1.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    2.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414    4.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    4.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    4.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    3.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858    0.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -0.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809    0.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129    1.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929    0.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1048   -3.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -4.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -4.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929   -3.5953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129   -4.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -3.5953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  3  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  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
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72678432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABAAAAAABAAAAHgAAAAAADATBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOiMgNJyKEsRqEMCIlxjWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-azepin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-3,4-dihydro-2H-azepin-7-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2<I>H</I>-azepin-7-one

> <PUBCHEM_IUPAC_NAME>
1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-azepin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-azepin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(3,4,5-trimethoxyphenyl)acryloyl]-3,4-dihydro-2H-azepin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21NO5/c1-22-14-11-13(12-15(23-2)18(14)24-3)8-9-17(21)19-10-6-4-5-7-16(19)20/h5,7-9,11-12H,4,6,10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
FQRKTLQLLNVYMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
331.14197277

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
331.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC=CC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC=CC2=O

> <PUBCHEM_CACTVS_TPSA>
65.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.14197277

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
14  17  8
14  18  8
15  16  1
17  20  8
18  19  8
19  21  8
20  21  8

$$$$