44528723
  -OEChem-06181320472D

 73 77  0     1  0  0  0  0  0999 V2000
   10.9544    1.6170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    3.3490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4903   -5.1151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8204   -0.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    5.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564   -1.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    1.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884   -1.6151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4544    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8204   -1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    4.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    4.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4544    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9544    1.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    4.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4544    2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9294    2.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0370    0.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468    1.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -0.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778   -0.7227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559   -2.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530   -2.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0325   -2.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4310   -1.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    4.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388    2.1741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304    4.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    5.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104    5.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7644    0.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3344    1.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    5.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    2.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6253   -3.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2224   -5.7351    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 38  1  0  0  0  0
  4 14  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
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  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 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  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 20  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 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 25  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 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 29  1  0  0  0  0
 23 59  1  0  0  0  0
 24 30  2  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 32  1  0  0  0  0
 26 64  1  0  0  0  0
 27 33  2  0  0  0  0
 27 65  1  0  0  0  0
 28 34  1  0  0  0  0
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 29 66  1  0  0  0  0
 30 31  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 33 69  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 70  1  0  0  0  0
 37 39  2  0  0  0  0
 37 71  1  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
 39 72  1  0  0  0  0
 40 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44528723

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
876

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAGAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAAABUAAAHgIAAAAADkbhmCYyAIMABACIAqFSEACCAAAkBQAIikEIDsgKJjKBtxmHMQhmxgGYqYecyOCPhAAAIAAAAAQIAABAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-[2-[4-(3-chlorobenzoyl)-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenyl-4-piperidyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-[2-[4-[(3-chlorophenyl)-oxomethyl]-2-(3,4-dichlorophenyl)-2-morpholinyl]ethyl]-4-phenyl-4-piperidinyl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[1-[2-[4-(3-chlorobenzoyl)-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-[2-[4-(3-chlorophenyl)carbonyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenyl-piperidin-4-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-[2-[4-(3-chlorobenzoyl)-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenyl-4-piperidyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H33Cl3N2O3/c1-23(38)31(25-7-3-2-4-8-25)12-15-36(16-13-31)17-14-32(26-10-11-28(34)29(35)21-26)22-37(18-19-40-32)30(39)24-6-5-9-27(33)20-24/h2-11,20-21H,12-19,22H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GCTKLNPCQFYBOB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
598.155676

> <PUBCHEM_MOLECULAR_FORMULA>
C32H33Cl3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
599.97502

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC(=CC=C3)Cl)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC(=CC=C3)Cl)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
598.155676

> <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  23  8
17  24  8
20  26  8
20  27  8
23  29  8
24  30  8
26  32  8
27  33  8
29  31  8
30  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

$$$$