56279810
  -OEChem-04262406392D

 46 48  0     0  0  0  0  0  0999 V2000
    3.0000   -1.3512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.8512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.3512    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456    4.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    4.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    5.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    1.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    0.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    4.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    4.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -4.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745    3.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313    4.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669    6.4176    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 16  2  0  0  0  0
  5 23  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 16  1  0  0  0  0
  9 18  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 16  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
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  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 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 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
 27 46  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
56279810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQUQAAADQzh0AYwxYLQREKJAK1S03DCCBAkIgAoiJmObMoOJjKEtbuHOSjk1hGY6YecEQIKAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-furylmethyl)-1-(4-nitrophenyl)sulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-furanylmethyl)-1-(4-nitrophenyl)sulfonyl-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(furan-2-ylmethyl)-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(furan-2-ylmethyl)-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(furan-2-ylmethyl)-1-(4-nitrophenyl)sulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-furfuryl)-1-nosyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O6S/c21-17(18-12-15-2-1-11-26-15)13-7-9-19(10-8-13)27(24,25)16-5-3-14(4-6-16)20(22)23/h1-6,11,13H,7-10,12H2,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
DZBFANMSCPWQEC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
393.09945651

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(=O)NCC2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(=O)NCC2=CC=CO2)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>
17  19  8
17  20  8
19  21  8
20  22  8
21  24  8
22  24  8
23  25  8
25  26  8
26  27  8
5  23  8
5  27  8

$$$$