46948162
  -OEChem-06181322152D

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    5.5443   -0.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -4.4608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083   -4.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -2.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -3.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066   -3.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -1.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -3.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3075   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604   -5.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -6.0024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404   -5.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    5.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.0324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    5.4124    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 26  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  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 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
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 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  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
M  END
> <PUBCHEM_COMPOUND_CID>
46948162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgAYAAAADAzhmgY+xtLIBECqAr131ACSDAA1ogAY2CEsbNgMJr7M9duGvWjm/BHI6Ye82fKOgAACQAAIAAAAAASAABAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17N3O3/c1-13(25)14-5-3-6-16(9-14)23-21(26)18-8-4-7-17-19(12-27-20(17)18)15-10-22-24(2)11-15/h3-12H,1-2H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
RWTOHTYZZBOZHY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
359.126991

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
359.37798

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)C2=CC=CC3=C2OC=C3C4=CN(N=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)C2=CC=CC3=C2OC=C3C4=CN(N=C4)C

> <PUBCHEM_CACTVS_TPSA>
77.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.126991

> <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>
4

> <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  20  8
19  23  8
20  22  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

$$$$