49798927
  -OEChem-05082404442D

 44 47  0     1  0  0  0  0  0999 V2000
    6.4103    0.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    2.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6651    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5328   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1651    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.5670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4939    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5817   -1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5817    0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5328   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3039   -0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765    0.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863    0.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -0.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139   -2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3901   -1.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3901    0.8317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    2.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   -3.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3739   -2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0344   -1.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -3.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  2  0  0  0  0
  7 23  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  0  0  0  0
 13 22  2  0  0  0  0
 13 34  1  0  0  0  0
 14 23  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 28 44  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
49798927

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgAUAAAADCzBmgQ91tfcVECpArV3dwKCiC01MqApyIHefMqObjKEvb+XOSjs1hOY6ae836P+AEAAQAAIAAAAgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-imidazol-1-yl-2-phenyl-ethyl)-5-nitro-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1-imidazolyl)-2-phenylethyl]-5-nitro-2-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-imidazol-1-yl-2-phenylethyl)-5-nitro-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-imidazol-1-yl-2-phenylethyl)-5-nitro-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-imidazol-1-yl-2-phenyl-ethyl)-5-nitro-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-imidazol-1-yl-2-phenyl-ethyl)-5-nitro-coumarilamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16N4O4/c25-20(19-11-15-10-16(24(26)27)6-7-18(15)28-19)22-12-17(23-9-8-21-13-23)14-4-2-1-3-5-14/h1-11,13,17H,12H2,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
POHISOOOOXJVGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
376.11715500

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CNC(=O)C2=CC3=C(O2)C=CC(=C3)[N+](=O)[O-])N4C=CN=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CNC(=O)C2=CC3=C(O2)C=CC(=C3)[N+](=O)[O-])N4C=CN=C4

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.11715500

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  17  8
1  19  8
11  12  8
11  13  8
12  21  8
13  22  8
14  23  8
17  20  8
18  19  8
18  20  8
18  25  8
19  26  8
21  24  8
22  24  8
25  27  8
26  28  8
27  28  8
5  14  8
5  15  8
7  15  8
7  23  8
9  10  3

$$$$