70505712
  -OEChem-05132404332D

 73 75  0     1  0  0  0  0  0999 V2000
    5.1906    1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906   -1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1906   -0.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1906   -3.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1906   -1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    1.6033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    3.3354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906   -0.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    3.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    4.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    4.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    2.4693    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    3.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1906   -1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906   -1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6906   -4.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6906   -2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2157    1.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157    0.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    1.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6080   -0.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -0.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    0.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    1.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276    3.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    3.8723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537    3.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0006   -0.4578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -2.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806   -3.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806   -0.4578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2276    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3806    1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1537    0.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3806   -4.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1537   -3.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0006   -3.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276   -2.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 23  2  0  0  0  0
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 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
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 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70505712

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAABgAAAAABAAAAHgAQAAAADCzBmAYyBoPABACIAiFSEACCCAAgIAAIiIGOiMgNZyKEsTqUMCIl1hWKqYeQ4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H39N3O5/c1-19(26(31)27-21-9-7-5-6-8-10-21)28-13-15-29(16-14-28)24(30)12-11-20-17-22(32-2)25(34-4)23(18-20)33-3/h11-12,17-19,21H,5-10,13-16H2,1-4H3,(H,27,31)

> <PUBCHEM_IUPAC_INCHIKEY>
IFXZMGPXBYUAMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
473.28897135

> <PUBCHEM_MOLECULAR_FORMULA>
C26H39N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
473.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1CCCCCC1)N2CCN(CC2)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC1CCCCCC1)N2CCN(CC2)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.28897135

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  22  3
24  25  1
26  27  8
26  28  8
27  30  8
28  29  8
29  31  8
30  31  8

$$$$