21200557
  -OEChem-05112418192D

 83 85  0     1  0  0  0  0  0999 V2000
   13.6200    7.3520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6200    9.0841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4860    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    5.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   12.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    7.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    6.8520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7540    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200    5.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6200    7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7540    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1200    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4860    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    8.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    9.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200    7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8879    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    9.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    9.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    5.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    9.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6200    7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1200    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8879    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7540    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7540    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8879    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    8.8287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1340    6.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2215    3.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0185    3.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6981    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0966    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0000    7.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    9.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5779    5.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    5.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8100   10.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
21200557

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
870

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAGAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAAABUAAAHgIQCAAADM7hmCYyAIPABACIAiFSEACCAAAkBQAIikEIDsgKJjKB9xmHMQhk1gGYqYe4yOCOhAAAIAAAAAQIAABAAAAACAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H37Cl2N3O3.ClH.H2O/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);1H;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
LJPHUEMEYXBCMD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
647.208440

> <PUBCHEM_MOLECULAR_FORMULA>
C33H40Cl3N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
649.0

> <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.O.Cl

> <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.O.Cl

> <PUBCHEM_CACTVS_TPSA>
62.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
647.208440

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
16  18  3
20  25  8
20  26  8
22  28  8
22  29  8
25  31  8
26  32  8
28  35  8
29  36  8
31  34  8
32  34  8
35  38  8
36  38  8
37  39  8
37  40  8
39  41  8
40  42  8
41  43  8
42  43  8

$$$$