70638911
  -OEChem-04242418072D

 64 66  0     0  0  0  0  0  0999 V2000
    5.4641   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9316   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3860   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4082   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4842    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  2  0  0  0  0
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  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5 28  1  0  0  0  0
  5 31  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
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 12 39  1  0  0  0  0
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 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
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 16 47  1  0  0  0  0
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 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  2  0  0  0  0
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 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
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 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70638911

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgAAAAAADATBmAYyBoMABACIAiFSEACCCAAgIAAIiACOiMgNZyKEsTqUMCIlxhWKqYeQ4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[2-oxo-2-(1-piperidyl)ethyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(2-oxidanylidene-2-piperidin-1-yl-ethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(2-keto-2-piperidino-ethyl)piperazino]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H33N3O5/c1-29-19-15-18(16-20(30-2)23(19)31-3)7-8-21(27)26-13-11-24(12-14-26)17-22(28)25-9-5-4-6-10-25/h7-8,15-16H,4-6,9-14,17H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
QMNVRGFGAWIYMQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
431.24202116

> <PUBCHEM_MOLECULAR_FORMULA>
C23H33N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
431.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.24202116

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
21  22  1
23  24  8
23  25  8
24  27  8
25  26  8
26  28  8
27  28  8

$$$$