49789590
  -OEChem-04252404342D

 43 46  0     0  0  0  0  0  0999 V2000
    5.5443    0.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    4.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    5.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    3.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    4.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183    5.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479    1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3075    3.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    4.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819    4.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205    5.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    5.8267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  2  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 33  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49789590

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgAYAAAADAzhmgY+xtLIBECqAr131ACSDAA1ogAY2CEubNgMJr7M9duGvWjm/BHI6Ye82fKOgEACAAAIAAAAgAQAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O3/c1-23-11-13(10-21-23)18-12-26-19-16(18)4-3-5-17(19)20(24)22-14-6-8-15(25-2)9-7-14/h3-12H,1-2H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
LQDARAKXXUIIQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
347.12699141

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
347.4

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

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

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.12699141

> <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>
1  13  8
1  9  8
10  14  8
11  16  8
11  18  8
12  15  8
14  15  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
4  16  8
4  6  8
6  18  8
7  12  8
7  8  8
7  9  8
8  13  8
9  10  8

$$$$