46942436
  -OEChem-05132415362D

 42 45  0     0  0  0  0  0  0999 V2000
    7.2764    0.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386    3.1260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5403    4.1260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    1.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    3.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5898    4.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3466    2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    1.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    3.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3992    5.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9813    2.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8476    2.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119    3.0378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46942436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgAYAAAADAzhngY+htLIBECqA7131ACSDAAlogAY2KE8bNgMJr7M9duGvWjm7hHI6Ye82fCOgAACAAAIAAAAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-3-(2-methylpyrazol-3-yl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-methyl-3-pyrazolyl)-N-(phenylmethyl)-7-benzofurancarboxamide

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

> <PUBCHEM_IUPAC_NAME>
N-benzyl-3-(2-methylpyrazol-3-yl)-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-methylpyrazol-3-yl)-N-(phenylmethyl)-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-3-(2-methylpyrazol-3-yl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O2/c1-23-18(10-11-22-23)17-13-25-19-15(17)8-5-9-16(19)20(24)21-12-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KAYBTYUVNBVFMS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
331.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
331.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=CC=N1)C2=COC3=C2C=CC=C3C(=O)NCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=CC=N1)C2=COC3=C2C=CC=C3C(=O)NCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
60.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.132076794

> <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>
1  12  8
1  8  8
10  16  8
11  14  8
13  14  8
16  19  8
18  21  8
18  22  8
21  23  8
22  24  8
23  25  8
24  25  8
3  10  8
3  5  8
5  19  8
6  11  8
6  7  8
6  8  8
7  12  8
8  9  8
9  13  8

$$$$