49790770
  -OEChem-05092405362D

 50 53  0     0  0  0  0  0  0999 V2000
    9.0084    0.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2724    4.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3219    4.7988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    2.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    3.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2706    3.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7327    3.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0824    5.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    1.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.6571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.9668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.2355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7716    3.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1127    3.9919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4460    4.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5846    5.4381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7189    5.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 27  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 18  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49790770

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgAYAAAADAThmgY+htLIBECqArl31ACSDAA1oAAY2KEuzNgNJr7M9VuGvWrm7hHK6Ye82fKOoAADAAAIQABAAAYAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyl-4-pyrazolyl)-7-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3,4-dimethoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O4/c1-25-12-15(11-24-25)18-13-29-21-16(18)5-4-6-17(21)22(26)23-10-14-7-8-19(27-2)20(9-14)28-3/h4-9,11-13H,10H2,1-3H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
CIJHXRWUHHCSDV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
391.15320616

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
391.4

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

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

> <PUBCHEM_CACTVS_TPSA>
78.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.15320616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  14  8
1  9  8
10  14  8
11  15  8
12  20  8
12  21  8
13  18  8
15  18  8
19  22  8
19  23  8
22  24  8
23  26  8
24  25  8
25  26  8
6  20  8
6  7  8
7  21  8
8  10  8
8  13  8
8  9  8
9  11  8

$$$$