17146663
  -OEChem-04252406512D

 46 48  0     0  0  0  0  0  0999 V2000
    3.7320    2.3807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -3.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -6.3807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9483   -5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -5.4672    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -4.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    5.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    5.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    4.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    6.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    7.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    6.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -3.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -5.1597    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 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  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 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 44  1  0  0  0  0
 10 27  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 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 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 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
17146663

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQUQAAADQzB0AQyxYLQREKJAKVSU3LCCBAtIgAoiBnObMoOJjLEtb+POSjk1BHY6Ye8FwIKAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O6S/c1-12-8-10-19(11-9-12)27(24,25)14-4-2-13(3-5-14)18-17(21)15-6-7-16(26-15)20(22)23/h2-7,12H,8-11H2,1H3,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
IAFISENFAVDZTC-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>
CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(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>
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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
24  25  8
25  26  8
26  27  8
4  24  8
4  27  8

$$$$