70456670
  -OEChem-05082408012D

 46 46  0     0  0  0  0  0  0999 V2000
    9.2097    4.2559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    1.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    6.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    6.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    7.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    8.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    2.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    2.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    3.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    5.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717    5.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    7.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    6.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    5.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628    5.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    6.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    7.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    7.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    8.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    9.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2097    4.2559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 46  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  3  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70456670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADATBmAYyBoPABACIAiFSEACCCAAgIAAIiIAOiMgNZyKEMRqQMCIl1hWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-piperazin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1-piperazinyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-piperazin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-piperazin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-piperazin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-piperazino-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N2O4.ClH/c1-20-13-10-12(11-14(21-2)16(13)22-3)4-5-15(19)18-8-6-17-7-9-18;/h4-5,10-11,17H,6-9H2,1-3H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
OAGCKUBGYKDZRV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
342.1346349

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23ClN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
342.82

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCNCC2.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCNCC2.Cl

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.1346349

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
13  14  1
15  16  8
15  17  8
16  19  8
17  18  8
18  20  8
19  20  8

$$$$