70505558
  -OEChem-05132408392D

 65 65  0     1  0  0  0  0  0999 V2000
   11.7341    5.7869    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   10.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   11.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8671    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   11.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    3.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    3.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    4.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    3.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    4.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    4.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    6.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    8.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    8.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910   10.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    9.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    9.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872    9.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    9.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5072   10.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751   11.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   11.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   12.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7341    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 65  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  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 28  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 44  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  3  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 25 55  1  0  0  0  0
 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>
70505558

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADCzBmAYyBoPABACIAiFSEACCCAAgIAAIiIGOiMgNZyKEMTqUMCIl1hWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H33N3O5.ClH/c1-15(2)23-22(27)16(3)24-9-11-25(12-10-24)20(26)8-7-17-13-18(28-4)21(30-6)19(14-17)29-5;/h7-8,13-16H,9-12H2,1-6H3,(H,23,27);1H

> <PUBCHEM_IUPAC_INCHIKEY>
AMXAESFNUALVSE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
455.2186989

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34ClN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
456.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC(=O)C(C)N1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC(=O)C(C)N1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.2186989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  3
19  22  1
23  24  8
23  25  8
24  27  8
25  26  8
26  28  8
27  28  8

$$$$