49795369
  -OEChem-05102402142D

 40 42  0     0  0  0  0  0  0999 V2000
    6.4103   -0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638    4.1219    0.0000 N   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   -2.8282    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
    5.4641    0.1719    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
    6.4103    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    2.4271    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
    7.6995    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    3.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    4.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139    0.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136    2.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    3.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168    3.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349    4.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795369

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
385

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgB/AAAHgAQAAAADQThmgY+htLIFECoArl31ACCiCA1IiAI2KE8bNgMJv7MtZuGOWjm9hHI6Ye82fKOgAACAAAIAAAAAAQAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O2/c1-12(2)9-20-18(21)15-7-3-6-14-16(11-22-17(14)15)13-5-4-8-19-10-13/h3-8,10-12H,9H2,1-2H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ZTJOHSNWRHXQRF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
294.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
294.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CNC(=O)C1=CC=CC2=C1OC=C2C3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CNC(=O)C1=CC=CC2=C1OC=C2C3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  16  8
1  8  8
10  16  8
14  18  8
15  18  8
17  19  8
17  20  8
19  21  8
21  22  8
4  20  8
4  22  8
7  10  8
7  14  8
7  8  8
8  9  8
9  15  8

$$$$