21200592
  -OEChem-05122421202D

 80 84  0     1  0  0  0  0  0999 V2000
   12.2704    2.1301    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    3.8622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1364   -0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    1.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6723   -1.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    2.8962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704    2.1301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    0.6301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044   -1.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    3.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    2.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    4.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    4.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704    1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2704    0.3981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7704    1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7704    1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2704   -1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1364   -1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704    1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2704    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5383   -1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7704    2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5383   -2.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704    2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044   -3.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6723   -3.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044   -4.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6723   -4.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5383   -4.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    3.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    3.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    0.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530    3.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    3.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    0.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530    1.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    3.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    4.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    2.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    2.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8530    2.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627    2.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    4.9119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    5.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.7986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    3.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    5.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    4.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1878    1.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    0.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    1.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6627    1.8747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923    0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -0.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    0.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    0.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718   -2.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689   -2.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3485   -1.6845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7470   -0.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0804    0.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504    2.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604    3.5331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9413   -2.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354   -2.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9413   -4.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354   -4.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5383   -5.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 35  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  2  0  0  0  0
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  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
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  8 18  1  0  0  0  0
  8 67  1  0  0  0  0
  8 68  1  0  0  0  0
  9 25  1  0  0  0  0
  9 27  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 19  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 20  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 22  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 19 21  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 24  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 32  1  0  0  0  0
 29 73  1  0  0  0  0
 30 33  2  0  0  0  0
 30 74  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 33 75  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 76  1  0  0  0  0
 37 39  2  0  0  0  0
 37 77  1  0  0  0  0
 38 40  2  0  0  0  0
 38 78  1  0  0  0  0
 39 40  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21200592

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
858

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAGAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAAABQAAAHgIQAAAADM7hmCYwAINABACIAiFSEACCAAAkBQAIikGIDsgKZjKB9zmXMQhkxgGYqYe8yOCOhAAAIAAAAAQIAABAAAAACAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H40Cl2N4O3/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)

> <PUBCHEM_IUPAC_INCHIKEY>
WISIJDDQUSVCFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
586.2477465

> <PUBCHEM_MOLECULAR_FORMULA>
C31H40Cl2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
587.6

> <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

> <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

> <PUBCHEM_CACTVS_TPSA>
79.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
586.2477465

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  24  3
26  29  8
26  30  8
29  32  8
30  33  8
32  35  8
33  35  8
34  36  8
34  37  8
36  38  8
37  39  8
38  40  8
39  40  8

$$$$