46948697
  -OEChem-04262412062D

 43 46  0     0  0  0  0  0  0999 V2000
    7.2764    0.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298    4.8719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762    4.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    1.4218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796    2.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125    3.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828    4.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009    5.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  2  0  0  0  0
  3 25  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 23  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46948697

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgB/AAAHgAQAAAADAzhmgY+xtLIFECoAr131ACCiCA1IiAI2CE8bNgMJv7MtZuGOWjm9BHI6Ye82fKOgAACQAAIAAAAAASAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-acetylphenyl)-3-(3-pyridyl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-acetylphenyl)-3-(3-pyridinyl)-7-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-acetylphenyl)-3-pyridin-3-yl-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3-acetylphenyl)-3-pyridin-3-yl-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-ethanoylphenyl)-3-pyridin-3-yl-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-acetylphenyl)-3-(3-pyridyl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16N2O3/c1-14(25)15-5-2-7-17(11-15)24-22(26)19-9-3-8-18-20(13-27-21(18)19)16-6-4-10-23-12-16/h2-13H,1H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
NNMHIAXSBVDKSB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
356.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)C2=CC=CC3=C2OC=C3C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)C2=CC=CC3=C2OC=C3C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
72.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.11609238

> <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>
1  11  8
1  7  8
10  14  8
12  17  8
12  18  8
13  14  8
16  19  8
16  21  8
17  23  8
19  20  8
20  22  8
21  24  8
22  24  8
23  26  8
5  18  8
5  26  8
6  10  8
6  7  8
6  8  8
7  9  8
8  11  8
9  13  8

$$$$