46919619
  -OEChem-04192416502D

 83 87  0     1  0  0  0  0  0999 V2000
   10.9544    1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    2.9820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8204   -0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    4.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564   -1.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    3.1557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    4.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884   -1.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4544    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9544   -0.4821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0884   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8204   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9544   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    5.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865    3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4544    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9544    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0884   -3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2224   -5.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370    3.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6015    3.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8764   -0.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778   -1.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0325   -2.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4310   -1.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559   -2.9570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530   -2.9570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404    5.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    6.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    5.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765    3.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234    3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 36  1  0  0  0  0
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 20 22  1  0  0  0  0
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 20 59  1  0  0  0  0
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 33 36  2  0  0  0  0
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 41 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46919619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
886

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sAAGAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAAABQAAAHgIAAAAADM7hmCYyAIMABACIAiFSEACCAAAkBQAIikGIDsgKZjKB9zmXMQhmxgGYqYecyOCOhAAAIAAAAAQIAABAAAAACAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]ethyl]-N,N-dimethyl-4-(1-piperidinyl)-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-[(2<I>R</I>)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-<I>N</I>,<I>N</I>-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidino-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H42Cl2N4O3/c1-35(2)30(40)31(38-16-7-4-8-17-38)13-18-36(19-14-31)20-15-32(26-11-12-27(33)28(34)23-26)24-37(21-22-41-32)29(39)25-9-5-3-6-10-25/h3,5-6,9-12,23H,4,7-8,13-22,24H2,1-2H3/t32-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RVQZVVJLIUXDPN-YTTGMZPUSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
600.2633966

> <PUBCHEM_MOLECULAR_FORMULA>
C32H42Cl2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
601.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=O)C1(CCN(CC1)CC[C@]2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5

> <PUBCHEM_CACTVS_TPSA>
56.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
600.2633966

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  21  6
25  30  8
25  31  8
30  33  8
31  34  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

$$$$