46943569
  -OEChem-05102421062D

 50 54  0     0  0  0  0  0  0999 V2000
    7.2764    1.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    5.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    5.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    4.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    4.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    6.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.8861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    3.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628    4.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    2.0761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    4.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535    6.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    6.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    6.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 38  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46943569

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwYMAAAAAAAEgB/AAAHgAYAAAADAzhmgY+xtLIBECqAr131ACSDAA1ogAY2CEubNgMJr7M9duGvWjm/BnI6YeY2fOOwAADAgAYAACAAAYEADAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H19N3O3/c1-28-16-17(15-26-28)21-10-11-23(24-22(21)12-13-30-24)25(29)27-18-6-5-9-20(14-18)31-19-7-3-2-4-8-19/h2-16H,1H3,(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
ZHXGUEICSAPTSA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
409.14264148

> <PUBCHEM_MOLECULAR_FORMULA>
C25H19N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
409.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C=N1)C2=C3C=COC3=C(C=C2)C(=O)NC4=CC(=CC=C4)OC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C=N1)C2=C3C=COC3=C(C=C2)C(=O)NC4=CC(=CC=C4)OC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.14264148

> <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  17  8
1  9  8
10  13  8
11  15  8
11  18  8
12  13  8
14  17  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
4  15  8
4  6  8
6  18  8
7  14  8
7  8  8
7  9  8
8  12  8
9  10  8

$$$$