49792474
  -OEChem-05102409462D

 44 47  0     0  0  0  0  0  0999 V2000
    6.4103    0.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638    5.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    4.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    5.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.7455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.4358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139    1.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136    3.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    4.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168    4.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349    5.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  2  0  0  0  0
 11 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 24  2  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49792474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgB/AAAHgAQAAAADAThmgY8htLIFECoArl31ACCiCA1IiAI2KE8bNgMJv7MtZuGOWjm9hHI6Ye82fKOgAACAAAIAAAAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-phenylethyl)-3-(3-pyridyl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-phenylethyl)-3-(3-pyridinyl)-7-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-phenylethyl)-3-pyridin-3-yl-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-phenylethyl)-3-pyridin-3-yl-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-phenylethyl)-3-pyridin-3-yl-1-benzofuran-7-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N2O2/c25-22(24-13-11-16-6-2-1-3-7-16)19-10-4-9-18-20(15-26-21(18)19)17-8-5-12-23-14-17/h1-10,12,14-15H,11,13H2,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
FIVGDVHDXOCRFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
342.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
342.4

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

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

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  14  8
1  6  8
11  17  8
13  17  8
15  18  8
15  21  8
16  19  8
16  20  8
18  24  8
19  22  8
20  23  8
22  25  8
23  25  8
24  26  8
4  21  8
4  26  8
5  11  8
5  6  8
5  8  8
6  7  8
7  13  8
8  14  8

$$$$