15462737
  -OEChem-05142400452D

 82 86  0     1  0  0  0  0  0999 V2000
   10.1962    1.7010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1962    3.4330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    3.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    5.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    6.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    5.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0311    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6962    6.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962    0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    4.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711    4.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711    5.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    4.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    3.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788    3.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    4.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    2.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711    2.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    1.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    6.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    6.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    5.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    4.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    6.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    6.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    0.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038    0.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5885    1.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -2.1137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0062    0.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    1.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3862    3.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -6.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -6.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 40  1  0  0  0  0
  9 15  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 16  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 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 14  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 18  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 18  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 69  1  0  0  0  0
 27 30  2  0  0  0  0
 27 70  1  0  0  0  0
 28 32  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 73  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 74  1  0  0  0  0
 34 36  2  0  0  0  0
 34 75  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15462737

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
777

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAGAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAAABQAAAHgIAAAAADG7hmCYyAIMABACIAiFSEAACAAAgBQAIikEICogKZjKBtxmXMAAmxgGYqAeYyOCOhAACIAAAAAQIAARAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[2-(4-cyclohexyl-1-piperazinyl)ethyl]-2-(3,4-dichlorophenyl)-4-morpholinyl]-2-(3,5-dimethylphenyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dimethylphenyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[2-(4-cyclohexylpiperazino)ethyl]-2-(3,4-dichlorophenyl)morpholino]-2-(3,5-dimethylphenyl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H43Cl2N3O2/c1-24-18-25(2)20-26(19-24)21-31(38)37-16-17-39-32(23-37,27-8-9-29(33)30(34)22-27)10-11-35-12-14-36(15-13-35)28-6-4-3-5-7-28/h8-9,18-20,22,28H,3-7,10-17,21,23H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AMYFBJKOCSYVNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
571.2732330

> <PUBCHEM_MOLECULAR_FORMULA>
C32H43Cl2N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
572.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C4CCCCC4)C5=CC(=C(C=C5)Cl)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C4CCCCC4)C5=CC(=C(C=C5)Cl)Cl)C

> <PUBCHEM_CACTVS_TPSA>
36

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
571.2732330

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  20  3
22  26  8
22  27  8
26  29  8
27  30  8
29  31  8
30  31  8
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8

$$$$