9219421
  -OEChem-05082412012D

 39 40  0     0  0  0  0  0  0999 V2000
    4.9483    3.1307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    3.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    3.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -2.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -5.6307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    4.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -0.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.7172    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8144    4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    5.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -3.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    4.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    5.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    6.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944    5.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704    3.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    3.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904    4.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    1.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    1.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    0.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    0.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -1.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -2.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -4.4097    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 12  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 37  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 24 39  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
9219421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQUQAAACCzB0AQyxYLQREKJAKVSU3LCCBAtIgAoiJnGbMoOJjLEtb+POSjk1BHY6Ye8FwIAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-nitro-<I>N</I>-[4-(propan-2-ylsulfamoyl)phenyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]furan-2-carboxamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N3O6S/c1-9(2)16-24(21,22)11-5-3-10(4-6-11)15-14(18)12-7-8-13(23-12)17(19)20/h3-9,16H,1-2H3,(H,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
TZLWRUJRWIWUDS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
353.06815638

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
353.35

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

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

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.06815638

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  15  8
12  16  8
15  18  8
16  19  8
17  18  8
17  19  8
21  22  8
22  24  8
23  24  8
4  21  8
4  23  8

$$$$