53586828
  -OEChem-05082417542D

 53 54  0     1  0  0  0  0  0999 V2000
    8.0622   -0.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.2317    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    3.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3196    2.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300    4.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8341    3.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376    3.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6861    2.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141    2.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8782    2.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    2.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    0.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351    0.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    3.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    4.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790    5.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175    5.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544    4.6097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.4959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  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 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53586828

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABYAAAAABAAAAHgAAAAAADATBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOiMgNZyKEcRqUMCIlxhWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-(4-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-(4-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1-(4-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(E)-1-(4-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1-(4-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1-(4-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28N2O4/c1-5-20-9-6-10-21(12-11-20)18(22)8-7-15-13-16(23-2)19(25-4)17(14-15)24-3/h7-8,13-14H,5-6,9-12H2,1-4H3/b8-7+

> <PUBCHEM_IUPAC_INCHIKEY>
HYYLGHFDTMWWPV-BQYQJAHWSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
348.20490738

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCCN(CC1)C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.20490738

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
17  18  8
17  19  8
18  21  8
19  20  8
20  22  8
21  22  8

$$$$