54356672
  -OEChem-05132410172D

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    7.1962    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5422   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5200   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2163    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3312    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  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
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  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  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
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 11 36  1  0  0  0  0
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 13 15  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
 16 19  2  3  0  0  0
 16 41  1  0  0  0  0
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 28 54  1  0  0  0  0
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 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54356672

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAADATBmAYyBoMABACIAiFSEACCCAAgIAAIiACOiMgNZyKEMTqQMCIlxhWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyl-2-[4-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-2-[4-[1-oxo-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienyl]-1-piperazinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyl-2-[4-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N,N-dimethyl-2-[4-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-2-[4-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N-dimethyl-2-[4-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31N3O5/c1-23(2)21(27)16-24-10-12-25(13-11-24)20(26)9-7-6-8-17-14-18(28-3)22(30-5)19(15-17)29-4/h6-9,14-15H,10-13,16H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
UJOVUQOPSYVJOQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
417.22637110

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
417.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=O)CN1CCN(CC1)C(=O)C=CC=CC2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=O)CN1CCN(CC1)C(=O)C=CC=CC2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.22637110

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  19  1
20  21  1
22  23  8
22  24  8
23  26  8
24  25  8
25  27  8
26  27  8

$$$$