24982644
  -OEChem-05072419032D

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    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8862    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8101   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6540   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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 31 34  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
24982644

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
760

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHgQAQAAADBTh2AYyAYMABAKIAiFSEHDCABAkAAAIiBkIBMgKIDKAlRGHIQhghgCYiYcYiICOAAAAgAAAAAAAAAEAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-phenylethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2,6-dimethyl-4-morpholinyl)sulfonyl]-N-(2-phenylethyl)-N-(phenylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-<I>N</I>-(2-phenylethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-phenylethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-phenylethyl)-N-(phenylmethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-3-(2,6-dimethylmorpholino)sulfonyl-N-phenethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H32N2O4S/c1-22-19-30(20-23(2)34-22)35(32,33)27-15-9-14-26(18-27)28(31)29(21-25-12-7-4-8-13-25)17-16-24-10-5-3-6-11-24/h3-15,18,22-23H,16-17,19-21H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RQRRAJDUWITDPB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
492.20827868

> <PUBCHEM_MOLECULAR_FORMULA>
C28H32N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
492.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CC(O1)C)S(=O)(=O)C2=CC=CC(=C2)C(=O)N(CCC3=CC=CC=C3)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(CC(O1)C)S(=O)(=O)C2=CC=CC(=C2)C(=O)N(CCC3=CC=CC=C3)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.20827868

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  12  3
11  13  3
14  15  8
14  16  8
15  17  8
16  19  8
17  21  8
19  21  8
24  26  8
24  27  8
25  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  33  8
30  34  8
31  34  8
32  35  8
33  35  8

$$$$