18677170
  -OEChem-05112408122D

 93 95  0     1  0  0  0  0  0999 V2000
   14.7341    8.7690    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.7341   10.5010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    6.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    8.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7341   10.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    5.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    7.0369    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2341    7.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2341    7.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2341    9.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7341    8.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   10.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2341    9.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2341    7.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2341   11.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2341    7.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    8.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341   11.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7341   12.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7341    8.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2341    9.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2341    9.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8167    8.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1265    8.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6515    7.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3418    7.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6560    7.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575    6.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7091    9.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7091   10.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    8.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418    8.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3167   10.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6265   11.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592   10.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3356    4.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8122    4.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8541   11.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5441    7.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1141    8.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1972   12.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9241   10.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9365    4.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0940    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7140    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    4.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 30  1  0  0  0  0
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  3 20  1  0  0  0  0
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 21 26  1  0  0  0  0
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 42 92  1  0  0  0  0
 43 93  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18677170

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
769

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHgIAAAAADG7hmCYyAIMABACIAiFSkAACAAAgBQAIikEICogKZjKBtxmXMAAmxgGYqAeYyOCOhAACIAAAAAQIAARAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(3,4-dichlorophenyl)-2-[2-(4-isopropylpiperazin-1-yl)ethyl]morpholin-4-yl]-2-(3,5-diethylphenyl)ethanone;N,N-dimethylformamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(3,4-dichlorophenyl)-2-[2-(4-propan-2-yl-1-piperazinyl)ethyl]-4-morpholinyl]-2-(3,5-diethylphenyl)ethanone;N,N-dimethylformamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(3,4-dichlorophenyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]morpholin-4-yl]-2-(3,5-diethylphenyl)ethanone;<I>N</I>,<I>N</I>-dimethylformamide

> <PUBCHEM_IUPAC_NAME>
1-[2-(3,4-dichlorophenyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]morpholin-4-yl]-2-(3,5-diethylphenyl)ethanone;N,N-dimethylformamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(3,4-dichlorophenyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]morpholin-4-yl]-2-(3,5-diethylphenyl)ethanone;N,N-dimethylmethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(3,4-dichlorophenyl)-2-[2-(4-isopropylpiperazino)ethyl]morpholino]-2-(3,5-diethylphenyl)ethanone;N,N-dimethylformamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H43Cl2N3O2.C3H7NO/c1-5-24-17-25(6-2)19-26(18-24)20-30(37)36-15-16-38-31(22-36,27-7-8-28(32)29(33)21-27)9-10-34-11-13-35(14-12-34)23(3)4;1-4(2)3-5/h7-8,17-19,21,23H,5-6,9-16,20,22H2,1-4H3;3H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FFYUFYMRDOQKAL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
632.3259969

> <PUBCHEM_MOLECULAR_FORMULA>
C34H50Cl2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
633.7

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

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

> <PUBCHEM_CACTVS_TPSA>
56.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
632.3259969

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  3
18  23  8
18  24  8
23  28  8
24  29  8
28  30  8
29  30  8
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8

$$$$