43790308
  -OEChem-04262405222D

 34 35  0     0  0  0  0  0  0999 V2000
    3.6750    3.6307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    3.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    3.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -5.1307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8913   -4.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    4.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -4.2172    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6750    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -3.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -3.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    5.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -0.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -0.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -0.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    2.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    2.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    0.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    4.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -3.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    5.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    5.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 29  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
43790308

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQUQAAACAzB0AQyxYLQREKJAKVSU3DCCBAtIgAoiJmObMoOJjLEtbuPOSjk0BHY6Ye8EQIAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methyl-4-[(5-nitro-2-furyl)methylamino]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-4-[(5-nitro-2-furanyl)methylamino]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzenesulfonamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methyl-4-[(5-nitro-2-furyl)methylamino]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13N3O5S/c1-13-21(18,19)11-5-2-9(3-6-11)14-8-10-4-7-12(20-10)15(16)17/h2-7,13-14H,8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SEXVKWOOCPQEFA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
311.05759170

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
311.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNS(=O)(=O)C1=CC=C(C=C1)NCC2=CC=C(O2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNS(=O)(=O)C1=CC=C(C=C1)NCC2=CC=C(O2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.05759170

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  13  8
10  14  8
11  15  8
11  16  8
13  15  8
14  16  8
17  18  8
18  19  8
19  20  8
2  17  8
2  20  8

$$$$