21200580
  -OEChem-05112407332D

 80 82  0     1  0  0  0  0  0999 V2000
    9.6200    7.3520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6200    9.0841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6569    4.6020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4860    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   10.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    7.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    7.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   10.0841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    4.1200    0.0000 N   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
    4.6200    9.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    8.2181    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
    3.6200    7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    5.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1200    6.4860    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
    2.6200    9.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    5.1200    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
    6.6200    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    8.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    9.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   10.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    9.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   11.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    9.0841    0.0000 C   0  0  0  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
    7.1200    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8880    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026    9.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    9.6947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8100   10.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 53  1  0  0  0  0
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 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
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 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
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 40 42  2  0  0  0  0
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 41 76  1  0  0  0  0
 42 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21200580

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
854

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAGAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAAABUAAAHgIQCAAADM7hmCYyAIPABACIAiFSEACCAAAkBQAIikEIDsgKJjKB9xmHMQhm1gGYqYeYyOCOhAAAIAAAAAQIAABAAAAACAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H35Cl2N3O3.ClH.H2O/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);1H;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
MKNXOEDWWCXCGK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
633.192790

> <PUBCHEM_MOLECULAR_FORMULA>
C32H38Cl3N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
635.0

> <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.O.Cl

> <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.O.Cl

> <PUBCHEM_CACTVS_TPSA>
62.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
633.192790

> <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>
16  18  3
19  24  8
19  25  8
21  27  8
21  28  8
24  30  8
25  31  8
27  34  8
28  35  8
30  33  8
31  33  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

$$$$