70536817
  -OEChem-04262408002D

 54 55  0     0  0  0  0  0  0999 V2000
    8.0622   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    4.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    5.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  3  0  0  0
 16 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
70536817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADATBmAYyBoNABACIAiFSEACCCAAgIAAIiAEOiMgNZyqEcRqUMCIl1hWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-1-piperazinyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-[3-(3,4,5-trimethoxyphenyl)acryloyl]piperazino]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27N3O5/c1-25-15-12-14(13-16(26-2)19(15)27-3)4-5-18(24)22-10-8-21(9-11-22)7-6-17(20)23/h4-5,12-13H,6-11H2,1-3H3,(H2,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
IIGJXARNIZAAKU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
377.19507097

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
377.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CCC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CCC(=O)N

> <PUBCHEM_CACTVS_TPSA>
94.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.19507097

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
16  18  1
19  20  8
19  21  8
20  23  8
21  22  8
22  24  8
23  24  8

$$$$