55950783
  -OEChem-04232410012D

 66 67  0     0  0  0  0  0  0999 V2000
    5.4641    4.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   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
    9.4651   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 28  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  2  0  0  0  0
 22 51  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
55950783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgQEAAAADQjF2ASywYMQQAiJAiVSUwCCAAAkChAoiB0IZMoIIDKglZGEIQhghgCoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-butyl-1-(4-isopentylsulfanyl-3-nitro-benzoyl)-N-methyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-butyl-N-methyl-1-[[4-(3-methylbutylthio)-3-nitrophenyl]-oxomethyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-butyl-<I>N</I>-methyl-1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-butyl-N-methyl-1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-butyl-N-methyl-1-[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-butyl-1-[4-(isoamylthio)-3-nitro-benzoyl]-N-methyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H35N3O4S/c1-5-6-12-24(4)22(27)18-9-13-25(14-10-18)23(28)19-7-8-21(20(16-19)26(29)30)31-15-11-17(2)3/h7-8,16-18H,5-6,9-15H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
KELTVWBIODGDTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
449.23482778

> <PUBCHEM_MOLECULAR_FORMULA>
C23H35N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
449.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN(C)C(=O)C1CCN(CC1)C(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(C)C(=O)C1CCN(CC1)C(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.23482778

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
17  21  8
17  22  8
21  23  8
22  25  8
23  24  8
24  25  8

$$$$