16192277
  -OEChem-04272400412D

 59 60  0     0  0  0  0  0  0999 V2000
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    3.0000    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5234   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9219   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4030   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1350    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16192277

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAQAAADBThmAYyBoMABACIAiFSEDCCCAAkIAAIiAEODMgMJjKEtRuGOSjmxhGIqYeY3ALOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[1-(dimethylsulfamoyl)-4-piperidyl]oxy]-N-ethyl-N-(2-methylallyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[1-(dimethylsulfamoyl)-4-piperidinyl]oxy]-N-ethyl-N-(2-methylprop-2-enyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-<I>N</I>-ethyl-<I>N</I>-(2-methylprop-2-enyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-N-ethyl-N-(2-methylprop-2-enyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-N-ethyl-N-(2-methylprop-2-enyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[1-(dimethylsulfamoyl)-4-piperidyl]oxy]-N-ethyl-N-(2-methylallyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H31N3O4S/c1-6-22(15-16(2)3)20(24)17-7-9-18(10-8-17)27-19-11-13-23(14-12-19)28(25,26)21(4)5/h7-10,19H,2,6,11-15H2,1,3-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
NCBIPCHJDXPIQS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
409.20352765

> <PUBCHEM_MOLECULAR_FORMULA>
C20H31N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC(=C)C)C(=O)C1=CC=C(C=C1)OC2CCN(CC2)S(=O)(=O)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC(=C)C)C(=O)C1=CC=C(C=C1)OC2CCN(CC2)S(=O)(=O)N(C)C

> <PUBCHEM_CACTVS_TPSA>
78.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.20352765

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  17  8
14  18  8
17  20  8
18  21  8
19  20  8
19  21  8

$$$$