17821054
  -OEChem-05082416402D

 78 82  0     1  0  0  0  0  0999 V2000
   12.0000    2.0670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    3.7990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8660   -0.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019   -1.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -1.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.3349    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019   -3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -4.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019   -4.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680   -4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    3.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    3.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    0.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    3.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    3.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    0.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    0.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5826    2.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826    1.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923    1.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174    0.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6077    0.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219    0.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5234   -0.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140    1.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6015   -2.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3985   -2.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0781   -1.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4766   -1.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8100    0.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3800    2.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    5.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    5.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709   -2.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -2.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709   -4.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -4.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680   -5.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 36  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 25  2  0  0  0  0
  5 28  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 58  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 17  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 29  1  0  0  0  0
 23 63  1  0  0  0  0
 24 30  2  0  0  0  0
 24 64  1  0  0  0  0
 25 31  1  0  0  0  0
 26 33  1  0  0  0  0
 26 65  1  0  0  0  0
 27 34  2  0  0  0  0
 27 66  1  0  0  0  0
 28 35  1  0  0  0  0
 29 32  2  0  0  0  0
 29 67  1  0  0  0  0
 30 32  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 36  2  0  0  0  0
 34 36  1  0  0  0  0
 34 73  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 74  1  0  0  0  0
 38 40  2  0  0  0  0
 38 75  1  0  0  0  0
 39 41  2  0  0  0  0
 39 76  1  0  0  0  0
 40 41  1  0  0  0  0
 40 77  1  0  0  0  0
 41 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17821054

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
870

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAGAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAAABUAAAHgIQAAAADM7hmCYyAIPABACIAiFSEACCAAAkBQAIikEIDsgKJjKB9xmHMQhk1gGYqYe4yOCOhAAAIAAAAAQIAABAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propyl]-4-phenyl-4-piperidyl]acetamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propyl]-4-phenylpiperidin-4-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propyl]-4-phenylpiperidin-4-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-[3-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2-yl]propyl]-4-phenyl-piperidin-4-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propyl]-4-phenyl-4-piperidyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H37Cl2N3O3/c1-25(39)36-32(27-11-6-3-7-12-27)16-19-37(20-17-32)18-8-15-33(28-13-14-29(34)30(35)23-28)24-38(21-22-41-33)31(40)26-9-4-2-5-10-26/h2-7,9-14,23H,8,15-22,24H2,1H3,(H,36,39)

> <PUBCHEM_IUPAC_INCHIKEY>
GWNYOIWSGGMSJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
593.2211974

> <PUBCHEM_MOLECULAR_FORMULA>
C33H37Cl2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
594.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1(CCN(CC1)CCCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1(CCN(CC1)CCCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
61.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
593.2211974

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
14  16  3
18  23  8
18  24  8
20  26  8
20  27  8
23  29  8
24  30  8
26  33  8
27  34  8
29  32  8
30  32  8
33  36  8
34  36  8
35  37  8
35  38  8
37  39  8
38  40  8
39  41  8
40  41  8

$$$$