4845973
  -OEChem-05082417082D

 46 48  0     0  0  0  0  0  0999 V2000
    3.7320    2.7854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -3.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -5.9760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9483   -4.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -5.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8311    4.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    4.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086    5.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    5.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -3.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    4.2193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    3.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    3.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    4.2193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    5.6789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    4.9252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141    4.9252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    5.6789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    6.5805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    6.2450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    6.2450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    6.5805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -3.1108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -4.7550    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 11  1  0  0  0  0
  8 12  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 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  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 16  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 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>
4845973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAwAAAABYAAAAABwAAAHgQUQAAACAzB0AQwxYLQREKJAKVSU3LCCBAtIgAoiBnObMoOJjLEtb+POSjk1BHY6Ye8FwIAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(azepan-1-ylsulfonyl)phenyl]-5-nitro-furan-2-carboxamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(azepan-1-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(azepan-1-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(azepan-1-ylsulfonyl)phenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(azepan-1-ylsulfonyl)phenyl]-5-nitro-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O6S/c21-17(15-9-10-16(26-15)20(22)23)18-13-5-7-14(8-6-13)27(24,25)19-11-3-1-2-4-12-19/h5-10H,1-4,11-12H2,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
XDGCGGTUARSZLB-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>
C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCN(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

$$$$