49792335
  -OEChem-05132411562D

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    2.8660   -5.0782    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298    4.8719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762    4.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    1.4218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796    2.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125    3.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828    4.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009    5.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
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 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
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 21 37  1  0  0  0  0
 22 26  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
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 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49792335

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgB/AAAHgIQAAAADAbhmiY8htLIFECoArl31ACCiCA1JyAI2KE8btgMJv7Nt5uGOWjm5hHI6Ye82fKOgAACIAAIAAAAAARAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3-chlorophenyl)methyl]-3-(3-pyridyl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3-chlorophenyl)methyl]-3-(3-pyridinyl)-7-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3-chlorophenyl)methyl]-3-pyridin-3-yl-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(3-chlorophenyl)methyl]-3-pyridin-3-yl-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3-chlorophenyl)methyl]-3-pyridin-3-yl-1-benzofuran-7-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H15ClN2O2/c22-16-6-1-4-14(10-16)11-24-21(25)18-8-2-7-17-19(13-26-20(17)18)15-5-3-9-23-12-15/h1-10,12-13H,11H2,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
IGXHHMFWTMMPDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
362.0822054

> <PUBCHEM_MOLECULAR_FORMULA>
C21H15ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
362.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)Cl)CNC(=O)C2=CC=CC3=C2OC=C3C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)Cl)CNC(=O)C2=CC=CC3=C2OC=C3C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.0822054

> <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>
10  15  8
12  18  8
12  19  8
13  15  8
17  20  8
17  21  8
18  22  8
2  11  8
2  7  8
20  23  8
21  24  8
22  26  8
23  25  8
24  25  8
5  19  8
5  26  8
6  10  8
6  7  8
6  8  8
7  9  8
8  11  8
9  13  8

$$$$