45881987
  -OEChem-04252415082D

 43 45  0     0  0  0  0  0  0999 V2000
    4.8198    2.9081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    3.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    2.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4397    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    3.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9397    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4021    3.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    4.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    5.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    5.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2312    3.0166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    3.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    5.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869    4.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    3.9756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    4.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596    6.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    5.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    5.4852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399    5.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    2.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    0.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7497    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 39  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  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 15  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 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
45881987

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQUQAAACAzB0AQwxYLQREKJAKVSU3LCCBAlIgAoiBnObMoOJjLEtb+HOSjk1BHY6YeYFwIAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-nitrophenyl)-5-(1-piperidylsulfonyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-nitrophenyl)-5-(1-piperidinylsulfonyl)-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-nitrophenyl)-5-piperidin-1-ylsulfonylfuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-nitrophenyl)-5-piperidin-1-ylsulfonylfuran-2-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-nitrophenyl)-5-piperidinosulfonyl-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N3O6S/c20-16(17-12-4-6-13(7-5-12)19(21)22)14-8-9-15(25-14)26(23,24)18-10-2-1-3-11-18/h4-9H,1-3,10-11H2,(H,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
DQGBKUBQVCLADG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
379.08380644

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=C(O2)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=C(O2)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.08380644

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$