70538429
  -OEChem-04252412532D

 63 64  0     0  0  0  0  0  0999 V2000
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   10.6603    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -6.5369    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 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 27  1  0  0  0  0
  5 30  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 18  1  0  0  0  0
  8 44  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
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 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
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 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  2  0  0  0  0
 24 54  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  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
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70538429

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADCzBmAYyBoPABACIAiFSEACCCAAgIAAIiIEOiMgNZyqEcRqUMCIl1hWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H33N3O5/c1-16(2)23-20(26)8-9-24-10-12-25(13-11-24)21(27)7-6-17-14-18(28-3)22(30-5)19(15-17)29-4/h6-7,14-16H,8-13H2,1-5H3,(H,23,26)/b7-6+

> <PUBCHEM_IUPAC_INCHIKEY>
SNAMGYVSRRDIHH-VOTSOKGWSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
419.24202116

> <PUBCHEM_MOLECULAR_FORMULA>
C22H33N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
419.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC(=O)CCN1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC(=O)CCN1CCN(CC1)C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.24202116

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
22  23  8
22  24  8
23  26  8
24  25  8
25  27  8
26  27  8

$$$$