52940468
  -OEChem-05132411102D

 47 49  0     1  0  0  0  0  0999 V2000
    4.9483    2.8807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    5.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    2.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    2.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -3.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -5.8807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    3.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -1.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.9672    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0823    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    5.3807    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8144    5.3807    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2163    5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    4.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    3.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264    3.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249    4.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    6.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    6.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263    6.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    6.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    5.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904    5.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    6.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704    6.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    1.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    1.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -1.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -3.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -4.6597    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  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 45  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 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  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 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  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 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
52940468

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQUQAAACBzh0AYyxYLQREKJAKVSU3LCCBAtIgAoiBnObMoOJjLEtb+POSjk1BHY6Ye8FwIAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(2,6-dimethyl-4-morpholinyl)sulfonyl]phenyl]-5-nitro-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(2,6-dimethylmorpholino)sulfonylphenyl]-5-nitro-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O7S/c1-11-9-19(10-12(2)26-11)28(24,25)14-5-3-13(4-6-14)18-17(21)15-7-8-16(27-15)20(22)23/h3-8,11-12H,9-10H2,1-2H3,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
VAEHQQDQNLDPFC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
409.09437113

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CC(O1)C)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(CC(O1)C)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.09437113

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
14  16  3
15  17  3
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
5  25  8
5  28  8

$$$$