46409657
  -OEChem-04252409322D

 46 48  0     0  0  0  0  0  0999 V2000
    6.5519    2.6581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429    3.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609    2.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397    3.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1897    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1342    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    4.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3207    5.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152    5.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9633    2.7666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6914    3.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022    4.8267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    4.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1527    3.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360    4.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4916    5.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635    5.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168    5.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720    5.7037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    2.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.8797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.7267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  5 20  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 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 40  1  0  0  0  0
 10 23  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
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  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>
46409657

> <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>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQUQAAADAzB2AQyxYLQREKJAqVSU3LCCBAlIgAoiBnObMoOJjLE9f+HOSjk1BHY6YeYlwIOAAAAAAQCAAAAAAAACAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-methyl-3-nitrophenyl)-5-(1-piperidinylsulfonyl)-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-methyl-3-nitrophenyl)-5-piperidin-1-ylsulfonylfuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-methyl-3-nitrophenyl)-5-piperidin-1-ylsulfonylfuran-2-carboxamide

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

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

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

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC=C1[N+](=O)[O-])NC(=O)C2=CC=C(O2)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
17  19  8
18  19  8
2  16  8
2  18  8
21  22  8
21  24  8
22  23  8
23  26  8
24  27  8
26  27  8

$$$$