15462739
  -OEChem-05132413332D

 76 80  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
    2.0000   -3.0311    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0311    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
    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   -2.0311    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
    2.8660   -3.5311    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   -4.5311    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
    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
    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
    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
  1 31  1  0  0  0  0
  2 33  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6 29  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 11 17  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 18  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  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 47  1  0  0  0  0
 14 48  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 20  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 31  1  0  0  0  0
 27 69  1  0  0  0  0
 28 32  2  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 30 34  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 73  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 38  1  0  0  0  0
 35 74  1  0  0  0  0
 36 37  2  0  0  0  0
 36 75  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  2  0  0  0  0
 39 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15462739

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
784

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAHAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAAABQAAAHgIAAAAADG7hmCYwAIMABACIAiFSEAACAAAgBQAIikEICogKZjKBtxmXMAAmxgGYqAeYyOCOhAAAIACAAAQIAABAAQAACAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H37Cl4N3O2/c31-24-16-22(17-25(32)20-24)18-29(38)37-14-15-39-30(21-37,23-6-7-27(33)28(34)19-23)8-9-35-10-12-36(13-11-35)26-4-2-1-3-5-26/h6-7,16-17,19-20,26H,1-5,8-15,18,21H2

> <PUBCHEM_IUPAC_INCHIKEY>
FJWIFTOMUDJOJJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
613.161038

> <PUBCHEM_MOLECULAR_FORMULA>
C30H37Cl4N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
613.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)N2CCN(CC2)CCC3(CN(CCO3)C(=O)CC4=CC(=CC(=C4)Cl)Cl)C5=CC(=C(C=C5)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)N2CCN(CC2)CCC3(CN(CCO3)C(=O)CC4=CC(=CC(=C4)Cl)Cl)C5=CC(=C(C=C5)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
36

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
611.163988

> <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>
19  22  3
24  27  8
24  28  8
27  31  8
28  32  8
31  33  8
32  33  8
34  35  8
34  36  8
35  38  8
36  37  8
37  39  8
38  39  8

$$$$