4497913
  -OEChem-05191316432D

 37 39  0     0  0  0  0  0  0999 V2000
    5.5443    0.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.6097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    2.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    3.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    0.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    0.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -0.3407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079   -1.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479   -1.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -3.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  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 30  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4497913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
374

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgB/AAAHgAQAAAADATBmgQ+htLIFECoArF3VAKCiCA1IiAI2KH+bNgOJvLE9b+HOSjkxhHY6YeY3/LuoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dimethyl-N-(3-pyridylmethyl)benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dimethyl-N-(3-pyridinylmethyl)-2-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME>
3,5-dimethyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-dimethyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dimethyl-N-(3-pyridylmethyl)coumarilamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O2/c1-11-5-6-15-14(8-11)12(2)16(21-15)17(20)19-10-13-4-3-7-18-9-13/h3-9H,10H2,1-2H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
DANPIVGTBSNVPA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
280.121178

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
280.32114

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)OC(=C2C)C(=O)NCC3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)OC(=C2C)C(=O)NCC3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.121178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  7  8
1  8  8
10  14  8
11  14  8
17  18  8
17  19  8
18  20  8
20  21  8
4  19  8
4  21  8
5  6  8
5  7  8
5  9  8
6  8  8
7  11  8
9  10  8

$$$$