51035286
  -OEChem-05201305222D

 49 51  0     0  0  0  0  0  0999 V2000
    3.7320    2.4477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -3.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -6.3137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9483   -5.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -5.4002    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    6.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    6.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -3.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -4.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    5.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    4.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    5.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    4.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    6.0037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    6.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    6.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    6.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    6.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    6.0037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -3.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -5.0927    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 18  1  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  2  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 47  1  0  0  0  0
 10 28  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 17  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
 16 37  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
51035286

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
681

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQUQAAADgzB0AQyxYLQREKJAKVSU3LCCBAtIgAoiBnObMoOJjLEtb+POSjk1BHY6Ye8FwILAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4,4-dimethylpiperidino)sulfonylphenyl]-5-nitro-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3O6S/c1-18(2)9-11-20(12-10-18)28(25,26)14-5-3-13(4-6-14)19-17(22)15-7-8-16(27-15)21(23)24/h3-8H,9-12H2,1-2H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
YIVPYLUGTBZUBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
407.115106

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.44084

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

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

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.115106

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
25  26  8
26  27  8
27  28  8
4  25  8
4  28  8

$$$$