4840582
  -OEChem-04192420412D

 43 45  0     0  0  0  0  0  0999 V2000
    7.0820    2.2125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0820    2.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -2.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5080    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5823   -5.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    3.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -0.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.4035    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.9480    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -1.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586    3.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    3.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    3.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586    4.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    5.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    5.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    4.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    5.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    5.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    1.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    1.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850   -0.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820   -1.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130   -0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -1.2743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -2.5591    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 16  1  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  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 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 41  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
4840582

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQUQAAACAzB0AQwxYLQREKJAKVSU3LCCBAtIgAoiBnObMoOJjLEtb+POSzk1BHY6Ye8FwIAAAAAACAAAAAAAAAAQAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-nitro-N-[3-(1-piperidylsulfonyl)phenyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-nitro-N-[3-(1-piperidinylsulfonyl)phenyl]-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-nitro-<I>N</I>-(3-piperidin-1-ylsulfonylphenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-nitro-N-(3-piperidin-1-ylsulfonylphenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-nitro-N-(3-piperidin-1-ylsulfonylphenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-nitro-N-(3-piperidinosulfonylphenyl)-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N3O6S/c20-16(14-7-8-15(25-14)19(21)22)17-12-5-4-6-13(11-12)26(23,24)18-9-2-1-3-10-18/h4-8,11H,1-3,9-10H2,(H,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
JLZOTRINRSGRLQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
379.08380644

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.08380644

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
23  24  8
24  25  8
25  26  8
4  23  8
4  26  8

$$$$