55633519
  -OEChem-05082420532D

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    4.6783   -2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    1.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    0.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8635   -0.8778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6353   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2171   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9065   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1957   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5743   -2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5528   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -1.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -1.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738   -0.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494   -0.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968   -0.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   -2.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719   -3.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -2.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318    0.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    3.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3782   -0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   -1.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3883    0.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3817   -2.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9669   -2.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  2 15  2  0  0  0  0
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  4  8  1  0  0  0  0
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  5 23  1  0  0  0  0
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  5 50  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
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  9 13  2  0  0  0  0
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 12 35  1  0  0  0  0
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 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
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 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
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 28 51  1  0  0  0  0
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 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55633519

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgB/AAAHgAQAAAADAzBmgQ+xtPIFECoArV3VACCiCA1IiAI2CE+bNgMJvrE9ZuGOajm1hHI6ce8yeCOgAAAQAAIAAAAAACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[(2-ethylbenzofuran-3-yl)methyl-methyl-carbamoyl]phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[[(2-ethyl-3-benzofuranyl)methyl-methylamino]-oxomethyl]phenyl]-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[(2-ethyl-1-benzofuran-3-yl)methyl-methylcarbamoyl]phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[(2-ethyl-1-benzofuran-3-yl)methyl-methylcarbamoyl]phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[(2-ethyl-1-benzofuran-3-yl)methyl-methyl-carbamoyl]phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[(2-ethylbenzofuran-3-yl)methyl-methyl-carbamoyl]phenyl]nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N3O3/c1-3-22-21(20-11-4-5-12-23(20)31-22)16-28(2)25(30)17-8-6-10-19(14-17)27-24(29)18-9-7-13-26-15-18/h4-15H,3,16H2,1-2H3,(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
ANPIHAWAXJNYET-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
413.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
413.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C2=CC=CC=C2O1)CN(C)C(=O)C3=CC(=CC=C3)NC(=O)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C2=CC=CC=C2O1)CN(C)C(=O)C3=CC(=CC=C3)NC(=O)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
75.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.17394160

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  11  8
11  14  8
13  18  8
14  19  8
18  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
27  28  8
27  29  8
28  30  8
30  31  8
6  29  8
6  31  8
7  10  8
7  9  8
9  11  8
9  13  8

$$$$