9494752
  -OEChem-05072401112D

 36 37  0     0  0  0  0  0  0999 V2000
    4.9483    3.6307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    3.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    3.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -2.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -5.1307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    4.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -0.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.2172    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9483    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    5.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    5.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -3.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    2.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    2.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    0.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    0.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244    4.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    5.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    5.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    5.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    5.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    4.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -0.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -2.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -3.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 34  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
9494752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQUQAAACAyB0AQyxYLQREKJAKVSU3LCCBAtIgAoiBnObMoOJjLEtb+POSjk1BHY6Ye8FwIAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(dimethylsulfamoyl)phenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(dimethylsulfamoyl)phenyl]-5-nitro-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(dimethylsulfamoyl)phenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(dimethylsulfamoyl)phenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(dimethylsulfamoyl)phenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(dimethylsulfamoyl)phenyl]-5-nitro-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13N3O6S/c1-15(2)23(20,21)10-5-3-9(4-6-10)14-13(17)11-7-8-12(22-11)16(18)19/h3-8H,1-2H3,(H,14,17)

> <PUBCHEM_IUPAC_INCHIKEY>
IBRWRGIJRWKLRV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
339.05250632

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
339.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.05250632

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  12  8
11  13  8
12  15  8
13  16  8
14  15  8
14  16  8
20  21  8
21  23  8
22  23  8
4  20  8
4  22  8

$$$$