51143212
  -OEChem-05072412222D

 46 48  0     0  0  0  0  0  0999 V2000
    3.7320    1.3512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -2.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951   -4.1897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3141   -2.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -3.3807    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -4.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    4.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739   -4.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650   -4.9176    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 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  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 23  1  0  0  0  0
  9 44  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  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 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
51143212

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQUQAAADAzB2AQyxYLQREKJAqVSU3LCCBAtIgAoiBnObMoOJjLEtb+POSzk1BHY6Ye8lwIOCAAAACAEAAAQAAAAQAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-methyl-3-(1-piperidylsulfonyl)phenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-methyl-3-(1-piperidinylsulfonyl)phenyl]-5-nitro-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methyl-3-piperidin-1-ylsulfonyl-phenyl)-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-methyl-3-piperidinosulfonyl-phenyl)-5-nitro-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O6S/c1-12-5-6-13(18-17(21)14-7-8-16(26-14)20(22)23)11-15(12)27(24,25)19-9-3-2-4-10-19/h5-8,11H,2-4,9-10H2,1H3,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
OIPLRFRTYZKUGA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
393.09945651

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-])S(=O)(=O)N3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-])S(=O)(=O)N3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.09945651

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  8
16  18  8
17  20  8
18  19  8
19  22  8
20  22  8
24  25  8
25  26  8
26  27  8
4  24  8
4  27  8

$$$$