70767426
  -OEChem-05072408172D

 46 49  0     0  0  0  0  0  0999 V2000
    4.6783   -2.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8968   -1.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8655    1.4308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6593    2.4093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9986    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6649    2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7783    1.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8811    0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5884    1.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7940   -0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5012    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6040    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8096   -1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    2.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    1.4838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327    0.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738   -0.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494   -0.7598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968    0.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3789   -0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5246    2.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0034    1.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700   -0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5565   -2.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3756   -2.0367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0628   -1.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 30  1  0  0  0  0
 13 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70767426

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgAIAAAADAzhmgY+xtMIBECqAr131ACSDCA1ogAYmCEubNgMJv7M9duGvWjm7hnI6Ye/2OOOgAAAAgAIAAAAAAAEABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-benzofuran-3-carboxamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-<I>N</I>-methyl-1-benzofuran-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-benzofuran-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-benzofuran-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-benzofuran-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O3/c1-23(21(25)19-14-27-20-9-4-3-8-18(19)20)12-15-11-22-24(13-15)16-6-5-7-17(10-16)26-2/h3-11,13-14H,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RWTKRMCDXBIUCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
361.14264148

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CN(N=C1)C2=CC(=CC=C2)OC)C(=O)C3=COC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CN(N=C1)C2=CC(=CC=C2)OC)C(=O)C3=COC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
60.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.14264148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  17  8
11  13  8
11  18  8
13  19  8
16  20  8
16  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  23  8
24  26  8
25  26  8
5  12  8
5  6  8
6  14  8
8  12  8
8  14  8
9  11  8
9  17  8

$$$$