56148231
  -OEChem-05072412062D

 53 54  0     0  0  0  0  0  0999 V2000
    5.4641    2.1830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.8170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923   -3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8923   -1.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1830    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -1.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   -3.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683   -2.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 19  1  0  0  0  0
  2 29  1  0  0  0  0
  3 20  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
56148231

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQEAAAADQiF2ASywYMQQAqJAiVSU3DCAAAlChAoiB0IZMoIIDLglZGEIQhghgDoyYcciACOEAQAQAAAAQAgCACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isopentylsulfanyl-N-methyl-N-(4-methylsulfonylphenyl)-3-nitro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-4-(3-methylbutylthio)-N-(4-methylsulfonylphenyl)-3-nitrobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-4-(3-methylbutylsulfanyl)-<I>N</I>-(4-methylsulfonylphenyl)-3-nitrobenzamide

> <PUBCHEM_IUPAC_NAME>
N-methyl-4-(3-methylbutylsulfanyl)-N-(4-methylsulfonylphenyl)-3-nitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-4-(3-methylbutylsulfanyl)-N-(4-methylsulfonylphenyl)-3-nitro-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(isoamylthio)-N-(4-mesylphenyl)-N-methyl-3-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N2O5S2/c1-14(2)11-12-28-19-10-5-15(13-18(19)22(24)25)20(23)21(3)16-6-8-17(9-7-16)29(4,26)27/h5-10,13-14H,11-12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
MGHPVNGESKYPII-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
436.11266422

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCSC1=C(C=C(C=C1)C(=O)N(C)C2=CC=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCSC1=C(C=C(C=C1)C(=O)N(C)C2=CC=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.11266422

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  18  8
15  22  8
16  24  8
16  25  8
17  21  8
17  23  8
18  21  8
19  26  8
19  27  8
22  23  8
24  26  8
25  27  8

$$$$