1048482
  -OEChem-05072413552D

 45 47  0     0  0  0  0  0  0999 V2000
    3.2163   -5.3807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163   -5.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -5.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    3.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    1.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    6.3807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -4.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -2.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    1.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    5.4672    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3503   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -6.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    4.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -3.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -4.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944   -4.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -3.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -2.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -2.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -2.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944   -2.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -6.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -7.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363   -6.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -1.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -1.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    0.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    0.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    3.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    5.1597    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 17  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 43  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
M  CHG  2   6  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
1048482

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQUQAAACAzBkASyxIPQREKJAKVSU3KCCAAtIgAoiAHObMoOZjLEtb+fOSjk1BHY6Ye8FwIAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(4-methylsulfonyl-1-piperazinyl)phenyl]-5-nitro-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitro-furan-2-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N4O6S/c1-27(24,25)19-10-8-18(9-11-19)13-4-2-12(3-5-13)17-16(21)14-6-7-15(26-14)20(22)23/h2-7H,8-11H2,1H3,(H,17,21)

> <PUBCHEM_IUPAC_INCHIKEY>
MXTNZVIHCBHWBV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
394.09470548

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N4O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
394.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.09470548

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8
24  25  8
25  26  8
26  27  8
4  24  8
4  27  8

$$$$