52940455
  -OEChem-05102415582D

 55 57  0     0  0  0  0  0  0999 V2000
    3.7320    1.8807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -4.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -6.8807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9483   -5.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -5.9672    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -5.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -5.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    4.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    4.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    6.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    7.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    6.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    5.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    6.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    5.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    5.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -4.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -5.6597    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 20  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5 26  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 53  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  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 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 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
52940455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
723

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQUQAAADwzB0AQyxYLQREKJAKVSU3LCCBAtIgAoiBnObMoOJjLEtb+POSjk1BHY6Ye8FwIPgAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[(4-tert-butyl-1-piperidyl)sulfonyl]phenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(4-tert-butyl-1-piperidinyl)sulfonyl]phenyl]-5-nitro-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-<I>tert</I>-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-tert-butylpiperidino)sulfonylphenyl]-5-nitro-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N3O6S/c1-20(2,3)14-10-12-22(13-11-14)30(27,28)16-6-4-15(5-7-16)21-19(24)17-8-9-18(29-17)23(25)26/h4-9,14H,10-13H2,1-3H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
UZNZLWRLAMDPHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
435.14640670

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
435.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.14640670

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
27  28  8
28  29  8
29  30  8
4  27  8
4  30  8

$$$$