21200591
  -OEChem-05092410012D

 84 86  0     1  0  0  0  0  0999 V2000
   13.8073    7.3520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8073    9.0841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9037   12.4064    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6733    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565    7.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2093    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645    8.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073    7.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    5.8520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066    9.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    7.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073    7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    9.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    8.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790    9.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3073    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    5.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3073    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3073    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6733    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3073    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0753    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8073    7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3073    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0753    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3073    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2093    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2093    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0753    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    8.8287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    8.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    6.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8899    8.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    8.8287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    5.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0435    8.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8790   10.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7247    6.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4150    5.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899    6.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1997    7.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7292    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4044    5.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    5.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4088    3.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2059    3.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2839    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6173    5.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1873    7.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4782    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4782    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0753    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9037   12.4064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    6.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 37  1  0  0  0  0
  3 83  1  0  0  0  0
  4 84  1  0  0  0  0
  5 25  1  0  0  0  0
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  7 33  2  0  0  0  0
  8 12  1  0  0  0  0
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  8 18  1  0  0  0  0
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  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 69  1  0  0  0  0
 10 70  1  0  0  0  0
 11 27  1  0  0  0  0
 11 29  1  0  0  0  0
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 17 21  1  0  0  0  0
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 17 52  1  0  0  0  0
 18 22  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 24  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
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 24 64  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
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 34 37  2  0  0  0  0
 35 37  1  0  0  0  0
 35 77  1  0  0  0  0
 36 38  2  0  0  0  0
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 38 40  1  0  0  0  0
 38 78  1  0  0  0  0
 39 41  2  0  0  0  0
 39 79  1  0  0  0  0
 40 42  2  0  0  0  0
 40 80  1  0  0  0  0
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 41 81  1  0  0  0  0
 42 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21200591

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
858

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAHAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAAABQAAAHgIQAAAADM7hmCYwAINABACIAiFSEACCAAAkBQAIikGIDsgKZjKB9zmXMQhkxgGYqYe8yOCOhAAAIAAAAAQIAABAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propyl]-4-(1-piperidyl)piperidine-4-carboxamide;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]propyl]-4-(1-piperidinyl)-4-piperidinecarboxamide;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2-yl]propyl]-4-piperidin-1-yl-piperidine-4-carboxamide;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propyl]-4-piperidino-isonipecotamide;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H40Cl2N4O3.2ClH/c32-26-11-10-25(22-27(26)33)31(23-36(20-21-40-31)28(38)24-8-3-1-4-9-24)12-7-15-35-18-13-30(14-19-35,29(34)39)37-16-5-2-6-17-37;;/h1,3-4,8-11,22H,2,5-7,12-21,23H2,(H2,34,39);2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
PDAYZXFIGIPWPR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
660.198152

> <PUBCHEM_MOLECULAR_FORMULA>
C31H42Cl4N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
660.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C2(CCN(CC2)CCCC3(CN(CCO3)C(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl)C(=O)N.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C2(CCN(CC2)CCCC3(CN(CCO3)C(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl)C(=O)N.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
79.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
658.201102

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  26  3
28  31  8
28  32  8
31  34  8
32  35  8
34  37  8
35  37  8
36  38  8
36  39  8
38  40  8
39  41  8
40  42  8
41  42  8

$$$$