17821029
  -OEChem-05201309382D

 75 79  0     1  0  0  0  0  0999 V2000
   11.0000    1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    2.9820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8660   -0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    3.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019   -1.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340   -1.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.4821    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5000    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    4.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    5.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680   -3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019   -3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340   -3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2680   -5.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0250    1.7175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    3.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    3.5926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    1.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    0.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    1.7175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9174    0.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -0.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826    0.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923    0.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9219   -0.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234   -1.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    4.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015   -2.9570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3985   -2.9570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0781   -2.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766   -1.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8100   -0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    4.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860    5.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    6.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460    5.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650   -3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6709   -5.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680   -6.1020    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 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 24  2  0  0  0  0
  5 27  2  0  0  0  0
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  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 55  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 28  1  0  0  0  0
 22 60  1  0  0  0  0
 23 29  2  0  0  0  0
 23 61  1  0  0  0  0
 24 30  1  0  0  0  0
 25 32  1  0  0  0  0
 25 62  1  0  0  0  0
 26 33  2  0  0  0  0
 26 63  1  0  0  0  0
 27 34  1  0  0  0  0
 28 31  2  0  0  0  0
 28 64  1  0  0  0  0
 29 31  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 33 70  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 71  1  0  0  0  0
 37 39  2  0  0  0  0
 37 72  1  0  0  0  0
 38 40  2  0  0  0  0
 38 73  1  0  0  0  0
 39 40  1  0  0  0  0
 39 74  1  0  0  0  0
 40 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17821029

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
854

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAGAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAAABUAAAHgIQAAAADM7hmCYyAIPABACIAiFSEACCAAAkBQAIikEIDsgKJjKB9xmHMQhm1gGYqYeYyOCOhAAAIAAAAAQIAABAAAAACAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H35Cl2N3O3/c1-24(38)35-31(26-10-6-3-7-11-26)14-17-36(18-15-31)19-16-32(27-12-13-28(33)29(34)22-27)23-37(20-21-40-32)30(39)25-8-4-2-5-9-25/h2-13,22H,14-21,23H2,1H3,(H,35,38)

> <PUBCHEM_IUPAC_INCHIKEY>
LBHMBTCOHFFSKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
579.205547

> <PUBCHEM_MOLECULAR_FORMULA>
C32H35Cl2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
580.5446

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1(CCN(CC1)CCC2(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)CCC2(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>
579.205547

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  3
17  22  8
17  23  8
19  25  8
19  26  8
22  28  8
23  29  8
25  32  8
26  33  8
28  31  8
29  31  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

$$$$