56279554
  -OEChem-05102422582D

 46 48  0     0  0  0  0  0  0999 V2000
    3.0000   -1.2694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    4.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.7694    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.2694    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    4.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261    4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    2.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    1.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    0.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    3.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    6.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    3.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158    4.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    5.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    6.2710    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 17  2  0  0  0  0
  5 20  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 37  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  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 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 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
56279554

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQUQAAADCzh2AYyxYLQREKJAq1S03LCCBAkIgAoiJnObMoOJjKE9b+HOSjk1hGY6YeYFwIKAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-N-[1-(4-nitrophenyl)sulfonyl-4-piperidyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-N-[1-(4-nitrophenyl)sulfonyl-4-piperidinyl]-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-<I>N</I>-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-methyl-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-N-(1-nosyl-4-piperidyl)-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O6S/c1-12-8-11-26-16(12)17(21)18-13-6-9-19(10-7-13)27(24,25)15-4-2-14(3-5-15)20(22)23/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ZTDWFAYEFMQSAJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
393.09945651

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(OC=C1)C(=O)NC2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(OC=C1)C(=O)NC2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

> <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  18  8
16  19  8
18  21  8
19  22  8
20  23  8
21  24  8
22  24  8
23  25  8
25  27  8
5  20  8
5  27  8

$$$$