70521202
  -OEChem-05082410512D

 57 58  0     1  0  0  0  0  0999 V2000
    7.1962   -1.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7035    4.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.3681    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    4.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292    0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311    0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2640    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5712    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681    2.9726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715    2.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    2.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    1.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    1.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8402    2.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    0.6114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    0.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    0.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511    0.6114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674    2.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078    3.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7528    5.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0835    6.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220    6.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    5.4733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -6.3595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -5.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 42  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  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  3  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70521202

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABYAAAAABAAAAHgAQAAAADATBmAYyBoPABACIAiFSEACCCAAgIAAIiICOiMgNZyKEcTqUMCIl1hWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-2-[4-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-1,4-diazepan-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-methyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methyl-2-[4-[3-(3,4,5-trimethoxyphenyl)acryloyl]-1,4-diazepan-1-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H29N3O5/c1-21-18(24)14-22-8-5-9-23(11-10-22)19(25)7-6-15-12-16(26-2)20(28-4)17(13-15)27-3/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
GCTDDGQZRWJXHB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
391.21072103

> <PUBCHEM_MOLECULAR_FORMULA>
C20H29N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)CN1CCCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)CN1CCCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.21072103

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
17  18  1
19  21  8
19  22  8
21  24  8
22  23  8
23  25  8
24  25  8

$$$$