46948469
  -OEChem-04262421262D

 41 44  0     0  0  0  0  0  0999 V2000
    7.2764    0.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298    4.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    1.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762    3.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    0.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.1119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796    2.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125    3.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828    3.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009    5.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 36  1  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46948469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgB/AAAHgAQAAAADAThmgY8htLIFECoArl31ACCiCA1IiAI2KE8bNgMJv7MtZuGOWjm5hHI6Ye82fKOgAACAAAIAAAAAAQAABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-3-pyridin-3-yl-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-3-pyridin-3-yl-1-benzofuran-7-carboxamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16N2O2/c24-21(23-12-15-6-2-1-3-7-15)18-10-4-9-17-19(14-25-20(17)18)16-8-5-11-22-13-16/h1-11,13-14H,12H2,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
BBVAAPQQSAPCRU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
328.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

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

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

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.121177757

> <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>
1  10  8
1  6  8
11  17  8
11  18  8
12  14  8
16  19  8
16  20  8
17  21  8
19  22  8
20  23  8
21  24  8
22  25  8
23  25  8
4  18  8
4  24  8
5  6  8
5  7  8
5  9  8
6  8  8
7  10  8
8  12  8
9  14  8

$$$$