9415121
  -OEChem-05102423002D

 43 45  0     0  0  0  0  0  0999 V2000
    4.9483    2.8807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    2.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    2.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -3.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -5.8807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    3.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -1.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.9672    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8144    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264    3.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249    4.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    4.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    3.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249    5.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264    5.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    5.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    5.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469    6.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    6.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    1.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    1.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -1.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -3.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -4.6597    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 21  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  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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>
9415121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQUQAAACAzB0AQwxYLQREKJAKVSU3LCCBAtIgAoiBnObMoOJjLEtb+POSjk1BHY6Ye8FwIAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-nitro-<I>N</I>-(4-piperidin-1-ylsulfonylphenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-nitro-N-(4-piperidin-1-ylsulfonylphenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-nitro-N-(4-piperidin-1-ylsulfonylphenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-nitro-N-(4-piperidinosulfonylphenyl)-2-furamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
GACBQZROQAGODN-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=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=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

$$$$