49791305
  -OEChem-05112413022D

 39 42  0     0  0  0  0  0  0999 V2000
    5.5443    0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    3.9881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    4.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    2.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183    4.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479    0.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.7355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3075    2.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    3.4919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819    4.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205    4.9381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    5.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1945    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 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  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 16  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49791305

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgAYAAAADAzhmgY+xtLIBECqAr131ACSDAA1ogAY2CEsbNgMJr7M9duGvWjm/BHI6Ye82fKOgAACAAAIAAAAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1-methylpyrazol-4-yl)-N-phenyl-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1-methyl-4-pyrazolyl)-N-phenyl-7-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1-methylpyrazol-4-yl)-<I>N</I>-phenyl-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-(1-methylpyrazol-4-yl)-N-phenyl-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1-methylpyrazol-4-yl)-N-phenyl-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1-methylpyrazol-4-yl)-N-phenyl-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15N3O2/c1-22-11-13(10-20-22)17-12-24-18-15(17)8-5-9-16(18)19(23)21-14-6-3-2-4-7-14/h2-12H,1H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
XCBHMCYLGBKDMG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
317.116426730

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
317.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C=N1)C2=COC3=C2C=CC=C3C(=O)NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C=N1)C2=COC3=C2C=CC=C3C(=O)NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
60.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.116426730

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  15  8
10  17  8
11  14  8
13  14  8
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8
3  15  8
3  5  8
5  17  8
6  11  8
6  7  8
6  8  8
7  12  8
8  9  8
9  13  8

$$$$