55634768
  -OEChem-05132419552D

 51 53  0     0  0  0  0  0  0999 V2000
    6.9535    3.6877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    3.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400    4.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    2.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.4283    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    4.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9283    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3548    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7615    5.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    6.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1737    6.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    4.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9564    4.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585    5.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    4.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2755    5.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922    6.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224    6.9423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776    6.4738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7310    6.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0028    7.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    1.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066    0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7383    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 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 47  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 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
M  CHG  2   6  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
55634768

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQUQAAACAzB0AQwxYLQREKJAKVSU3LCCBAlIgAoiJnObMoOZjLEtb+XOSjk1hHY6YeYFwIAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(4-nitroanilino)ethyl]-5-(1-piperidinylsulfonyl)-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(4-nitroanilino)ethyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(4-nitroanilino)ethyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[(4-nitrophenyl)amino]ethyl]-5-piperidin-1-ylsulfonyl-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(4-nitroanilino)ethyl]-5-piperidinosulfonyl-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N4O6S/c23-18(20-11-10-19-14-4-6-15(7-5-14)22(24)25)16-8-9-17(28-16)29(26,27)21-12-2-1-3-13-21/h4-9,19H,1-3,10-13H2,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
NELWXHNWDNNUME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
422.12600561

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N4O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=C(O2)C(=O)NCCNC3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=C(O2)C(=O)NCCNC3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.12600561

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  18  8
18  20  8
19  20  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
4  17  8
4  19  8

$$$$