49790216
  -OEChem-04242405502D

 51 54  0     0  0  0  0  0  0999 V2000
    7.2764    0.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5403    4.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5898    5.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    3.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.6755    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
    4.5981    2.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    4.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -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
    3.7320   -3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3504    5.3245    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
    6.3301   -4.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0396    3.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    4.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7139    4.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8526    5.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9868    5.8267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -4.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -4.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  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 26  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49790216

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgAYAAAADAzhmgY+xtLIBECqAr131ACSDAA1ogAY2CEu7NgNJ77M9duGvWrn/B3K6Ye8+f+OgEACCgAIQAAAgAQUABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1-methyl-4-pyrazolyl)-N-(3,4,5-trimethoxyphenyl)-7-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1-methylpyrazol-4-yl)-<I>N</I>-(3,4,5-trimethoxyphenyl)-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O5/c1-25-11-13(10-23-25)17-12-30-20-15(17)6-5-7-16(20)22(26)24-14-8-18(27-2)21(29-4)19(9-14)28-3/h5-12H,1-4H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
LOHYONMRKZZAAH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
407.14812078

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
407.4

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

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

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.14812078

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  11  8
1  15  8
10  15  8
11  12  8
12  16  8
13  19  8
13  21  8
14  17  8
16  17  8
20  22  8
20  23  8
22  25  8
23  24  8
24  26  8
25  26  8
7  19  8
7  8  8
8  21  8
9  10  8
9  11  8
9  14  8

$$$$