4412828
  -OEChem-05052420362D

 61 63  0     0  0  0  0  0  0999 V2000
    7.1962   -4.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -4.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -3.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5991    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 25  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
  9 49  1  0  0  0  0
 10 33  3  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
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 15 41  1  0  0  0  0
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 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
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 19 43  1  0  0  0  0
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 21 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 56  1  0  0  0  0
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 28 58  1  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
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 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4412828

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
774

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQQAAADAzh2AYyx4PABAKYBiVSUHLiCBAhIgAIiBhOfIgO5iLEsZ+XOCzk1BHY6A+QwAAOIAQAACAAACBACAAAQAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-cyanophenoxy)-N-[5-(diethylsulfamoyl)-2-morpholino-phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-cyanophenoxy)-N-[5-(diethylsulfamoyl)-2-(4-morpholinyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-cyanophenoxy)-<I>N</I>-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(4-cyanophenoxy)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-cyanophenoxy)-N-[5-(diethylsulfamoyl)-2-morpholin-4-yl-phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-cyanophenoxy)-N-[5-(diethylsulfamoyl)-2-morpholino-phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N4O5S/c1-3-27(4-2)33(29,30)20-9-10-22(26-11-13-31-14-12-26)21(15-20)25-23(28)17-32-19-7-5-18(16-24)6-8-19/h5-10,15H,3-4,11-14,17H2,1-2H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
GRPNIQMEMWRLDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
472.17804118

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
472.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=O)COC3=CC=C(C=C3)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=O)COC3=CC=C(C=C3)C#N

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.17804118

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
13  16  8
13  18  8
16  19  8
17  19  8
17  20  8
18  20  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8

$$$$