18677171
  -OEChem-04262405192D

 81 84  0     1  0  0  0  0  0999 V2000
   11.0622    2.3840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    4.1160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0622    4.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6519    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.0622    5.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
18677171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
735

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHgIAAAAADG7hmCYyAIMABACIAiFSEAACAAAgBQAIikEICogKZjKBtxmXMAAmxgGYqAeYyOCOhAACIAAAAAQIAARAAAAACAAAAAAAAA==

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

> <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

> <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

> <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

> <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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H43Cl2N3O2/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/h7-8,17-19,21,23H,5-6,9-16,20,22H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
CMGGLUQZCOHOAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
559.2732330

> <PUBCHEM_MOLECULAR_FORMULA>
C31H43Cl2N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
560.6

> <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

> <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

> <PUBCHEM_CACTVS_TPSA>
36

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
559.2732330

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
16  21  8
16  22  8
21  26  8
22  27  8
26  28  8
27  28  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
8  9  3

$$$$