58970655
  -OEChem-05251320222D

 83 87  0     1  0  0  0  0  0999 V2000
   10.9544    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.9544    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884   -2.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    5.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
58970655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
873

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sAAGAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAAABQAAAHgIQAAAADM7hmCYyAIPABACIAqFSEACCAAAkBQAIisGIDsgKJjKB9zmHMQhmxgGYqYecyOCOhAAAIAAAAAQIAABAAAAACAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]ethyl]-4-(1-piperidinyl)-4-piperidinyl]-2-(methylamino)ethanone

> <PUBCHEM_IUPAC_NAME>
1-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-piperidin-1-ylpiperidin-4-yl]-2-(methylamino)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-[2-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2-yl]ethyl]-4-piperidin-1-yl-piperidin-4-yl]-2-(methylamino)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-piperidino-4-piperidyl]-2-(methylamino)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H42Cl2N4O3/c1-35-23-29(39)31(38-15-6-3-7-16-38)12-17-36(18-13-31)19-14-32(26-10-11-27(33)28(34)22-26)24-37(20-21-41-32)30(40)25-8-4-2-5-9-25/h2,4-5,8-11,22,35H,3,6-7,12-21,23-24H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JRMKVDYKAITQHM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
600.263397

> <PUBCHEM_MOLECULAR_FORMULA>
C32H42Cl2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
601.60688

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

> <PUBCHEM_CACTVS_TPSA>
65.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
600.263397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
23  21  3
26  29  8
26  30  8
29  33  8
30  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

$$$$