49786230
  -OEChem-05072407472D

 45 48  0     0  0  0  0  0  0999 V2000
    2.0000   -4.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7320   -3.0782    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
    4.5981   -2.5782    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
    5.4641   -1.0782    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
    6.3301    0.4219    0.0000 C   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
    7.2764    1.7266    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    1.9218    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
    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
    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
    8.8762    3.8338    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
    3.7320   -2.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.1032    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
    2.4675   -5.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -5.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.1858    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
    4.0611    0.1119    0.0000 H   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
    4.0611    1.7318    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
    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
    9.4828    3.9617    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 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 37  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49786230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8SIAAAAAAAEgB/AAAHgAQAAAADQThmgY8htLIFECoArl31ACCiCA1IiAI2KE8bNgMJv7MtZuGOWjm9hHI6Ye82fKOgAACAAAIAAAAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-pyridyl)-N-(tetrahydropyran-4-ylmethyl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-oxanylmethyl)-3-(3-pyridinyl)-7-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(oxan-4-ylmethyl)-3-pyridin-3-yl-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-pyridyl)-N-(tetrahydropyran-4-ylmethyl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O3/c23-20(22-11-14-6-9-24-10-7-14)17-5-1-4-16-18(13-25-19(16)17)15-3-2-8-21-12-15/h1-5,8,12-14H,6-7,9-11H2,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
VRPRFNMSPOBSOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
336.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCC1CNC(=O)C2=CC=CC3=C2OC=C3C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCC1CNC(=O)C2=CC=CC3=C2OC=C3C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.14739250

> <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>
13  14  8
13  17  8
14  15  8
15  16  8
15  18  8
16  20  8
17  19  8
18  19  8
2  14  8
2  20  8
21  22  8
21  23  8
22  24  8
24  25  8
5  23  8
5  25  8

$$$$