9960870
  -OEChem-05042421582D

 91 94  0     1  0  0  0  0  0999 V2000
   11.0622    1.9510    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    3.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    6.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622    3.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2189    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5622    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    4.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    4.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    5.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    6.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    4.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1448    1.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545    1.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0872    2.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2522    3.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    6.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    6.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -4.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -6.3637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4220   -5.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -6.8180    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 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 24  2  0  0  0  0
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 10 11  1  0  0  0  0
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 10 19  1  0  0  0  0
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 11 44  1  0  0  0  0
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 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 15  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
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 16 55  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 68  1  0  0  0  0
 27 30  2  0  0  0  0
 27 69  1  0  0  0  0
 28 34  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 72  1  0  0  0  0
 32 73  1  0  0  0  0
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 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
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 35 37  1  0  0  0  0
 35 79  1  0  0  0  0
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 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 81  1  0  0  0  0
 40 42  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 41 43  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 43 89  1  0  0  0  0
 43 90  1  0  0  0  0
 43 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9960870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
915

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHgIAAAAADM7hmCYyAIMABACIAiFSEAACAAAgBQAIikGICogKZjKBtzmXMAAmxgGYqAeYyOCOhAACIAAAAAQIAARAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)acetyl]morpholin-2-yl]ethyl]piperazin-1-yl]-N,N,2-trimethyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)-1-oxoethyl]-2-morpholinyl]ethyl]-1-piperazinyl]-N,N,2-trimethylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)acetyl]morpholin-2-yl]ethyl]piperazin-1-yl]-<I>N</I>,<I>N</I>,2-trimethylpropanamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)acetyl]morpholin-2-yl]ethyl]piperazin-1-yl]-N,N,2-trimethylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)ethanoyl]morpholin-2-yl]ethyl]piperazin-1-yl]-N,N,2-trimethyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)acetyl]morpholin-2-yl]ethyl]piperazino]-N,N,2-trimethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H48Cl2N4O3/c1-7-25-19-26(8-2)21-27(20-25)22-31(41)39-17-18-43-34(24-39,28-9-10-29(35)30(36)23-28)11-12-38-13-15-40(16-14-38)33(3,4)32(42)37(5)6/h9-10,19-21,23H,7-8,11-18,22,24H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
KPWXTCJTSGWVRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
630.3103468

> <PUBCHEM_MOLECULAR_FORMULA>
C34H48Cl2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
631.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C(C)(C)C(=O)N(C)C)C4=CC(=C(C=C4)Cl)Cl)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C(C)(C)C(=O)N(C)C)C4=CC(=C(C=C4)Cl)Cl)CC

> <PUBCHEM_CACTVS_TPSA>
56.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
630.3103468

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
10  11  3
19  26  8
19  27  8
26  29  8
27  30  8
29  31  8
30  31  8
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8

$$$$