69247921
  -OEChem-04262417592D

 61 61  0     0  0  0  0  0  0999 V2000
   11.8172    6.3285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   11.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142   11.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   12.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   12.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    3.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    3.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    5.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    5.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    2.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    2.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    5.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    4.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    4.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    5.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    6.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    6.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0851    9.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    9.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741   11.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   10.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941   10.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702   10.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8172   10.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5902   11.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8582   12.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0851   12.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2382   13.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8172    6.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 61  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7 27  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  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 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  3  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69247921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAADAThmAYyDoMABACIAqBSGAACCAAgIAAIiAEOiMgNZyqEsRqcMCIlxhWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine-1-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]-1-piperazinecarboxylic acid ethyl ester;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine-1-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine-1-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[3-oxidanylidene-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine-1-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-keto-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine-1-carboxylic acid ethyl ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30N2O6.ClH/c1-5-29-21(25)23-12-10-22(11-13-23)9-8-17(24)7-6-16-14-18(26-2)20(28-4)19(15-16)27-3;/h6-7,14-15H,5,8-13H2,1-4H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
HQRKWJPCDLZYHG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
442.1870644

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31ClN2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
442.9

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

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

> <PUBCHEM_CACTVS_TPSA>
77.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.1870644

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  20  1
21  23  8
21  24  8
23  26  8
24  25  8
25  27  8
26  27  8

$$$$