70536815
  -OEChem-05082401102D

 54 55  0     1  0  0  0  0  0999 V2000
    4.5981    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    1.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    2.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -3.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.5969    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 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 16  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  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 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  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>
70536815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADCzBmAYyBoNABACIAiFSEACCCAAgIAAIiAGOiMgNZyKEMTqQMCIl1hWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)acryloyl]piperazino]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27N3O5/c1-13(19(20)24)21-7-9-22(10-8-21)17(23)6-5-14-11-15(25-2)18(27-4)16(12-14)26-3/h5-6,11-13H,7-10H2,1-4H3,(H2,20,24)/b6-5+

> <PUBCHEM_IUPAC_INCHIKEY>
ZZFWRTAXFXQTCH-AATRIKPKSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
377.19507097

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
377.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)N)N1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)N)N1CCN(CC1)C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC

> <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>
1

> <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>
13  14  3
19  20  8
19  21  8
20  23  8
21  22  8
22  24  8
23  24  8

$$$$