56446153
  -OEChem-05072412362D

 49 51  0     1  0  0  0  0  0999 V2000
    5.4641    2.1012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418   -2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0932   -3.9397    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9121   -2.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054   -3.1307    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0327   -3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -4.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2631   -4.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 16  1  0  0  0  0
  9 40  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
56446153

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQUQAAADQTB2AQyhYNQREKJAqFSU3LCCBAsIgAoiJnObMoOJjKE9b+POSjk1hGY6Ye8lwIOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-N-[[1-(5-nitrofuran-2-carbonyl)-3-piperidyl]methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-N-[[1-[(5-nitro-2-furanyl)-oxomethyl]-3-piperidinyl]methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-<I>N</I>-[[1-(5-nitrofuran-2-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-methyl-N-[[1-(5-nitrofuran-2-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-N-[[1-(5-nitrofuran-2-yl)carbonylpiperidin-3-yl]methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-N-[[1-(5-nitro-2-furoyl)-3-piperidyl]methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3O6S/c1-13-4-6-15(7-5-13)28(25,26)19-11-14-3-2-10-20(12-14)18(22)16-8-9-17(27-16)21(23)24/h4-9,14,19H,2-3,10-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IAWNQVVIWCYYKC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
407.11510657

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCC2CCCN(C2)C(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCC2CCCN(C2)C(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.11510657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  16  3
18  20  8
19  21  8
19  22  8
20  23  8
21  25  8
22  26  8
23  24  8
25  27  8
26  27  8
3  18  8
3  24  8

$$$$