70481663
  -OEChem-04252406042D

 44 45  0     0  0  0  0  0  0999 V2000
    5.1308    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    6.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    4.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    3.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    4.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    3.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    4.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    3.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    4.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    4.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728    5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388    4.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708    4.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048    5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708    3.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388    3.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048    3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007    4.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    3.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    5.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    2.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    2.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    3.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    4.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    4.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    3.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728    5.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048    5.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    3.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048    2.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2615    3.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2615    4.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70481663

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgBAAAAHgAAAAAADATBmAcwDoMABACIAqBSAAACCAAgIAAIiAEOiMgdJiqEsRqkMCIkwBGOqYeQwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1,3-benzodioxol-5-yl)-5-(1-piperidyl)pent-1-en-3-one;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1,3-benzodioxol-5-yl)-5-(1-piperidinyl)-1-penten-3-one;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1,3-benzodioxol-5-yl)-5-piperidin-1-ylpent-1-en-3-one;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-(1,3-benzodioxol-5-yl)-5-piperidin-1-ylpent-1-en-3-one;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1,3-benzodioxol-5-yl)-5-piperidin-1-yl-pent-1-en-3-one;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1,3-benzodioxol-5-yl)-5-piperidino-pent-1-en-3-one;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO3.ClH/c19-15(8-11-18-9-2-1-3-10-18)6-4-14-5-7-16-17(12-14)21-13-20-16;/h4-7,12H,1-3,8-11,13H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
BYLMBTPMSWBYTP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
323.1288213

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
323.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)CCC(=O)C=CC2=CC3=C(C=C2)OCO3.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)CCC(=O)C=CC2=CC3=C(C=C2)OCO3.Cl

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.1288213

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
14  15  1
16  18  8
16  20  8
17  18  8
17  19  8
19  21  8
20  21  8

$$$$