2548574
  -OEChem-05132420522D

 40 42  0     0  0  0  0  0  0999 V2000
    4.9483    3.1113    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    3.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    3.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -2.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -5.6501    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    4.1113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -0.8887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.7366    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7574    4.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    4.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483    5.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    5.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    1.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -2.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    4.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    4.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    4.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293    4.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    5.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    6.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    6.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    5.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    1.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    1.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    0.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    0.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -1.1987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -4.4292    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 15  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  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 38  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 25 40  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
2548574

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAABwAAAHgQUQAAACAzB0AQwxYLQREKJAKVSU3LCCBAtIgAoiBnObMoOJjLEtb+POSjk1BHY6Ye8FwIAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)furan-2-carboxamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-nitro-<I>N</I>-(4-pyrrolidin-1-ylsulfonylphenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-nitro-N-(4-pyrrolidinosulfonylphenyl)-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15N3O6S/c19-15(13-7-8-14(24-13)18(20)21)16-11-3-5-12(6-4-11)25(22,23)17-9-1-2-10-17/h3-8H,1-2,9-10H2,(H,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
LBKFUWVENUNQRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
365.06815638

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.06815638

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
22  23  8
23  25  8
24  25  8
4  22  8
4  24  8

$$$$