49778637
  -OEChem-04262400572D

 39 42  0     0  0  0  0  0  0999 V2000
    7.1270   -0.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -4.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3910    3.8393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    4.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    2.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -3.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306    0.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.0333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    1.5867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902    2.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2312    3.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -3.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -2.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5646    3.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7032    4.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374    4.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -2.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -4.9921    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 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  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 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49778637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAWJEgAAwAAAAAAAAAEgB/gAAHgAYAAAADAThmgY+htLIBECqArl31ACSDAA1oAAY2KGuTNgOJr7M9XuHvWjm7hHY6Ye82fKOgAACAAAIAAAAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-furylmethyl)-3-(1-methylpyrazol-4-yl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-furanylmethyl)-3-(1-methyl-4-pyrazolyl)-7-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(furan-2-ylmethyl)-3-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(furan-2-ylmethyl)-3-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(furan-2-ylmethyl)-3-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-furfuryl)-3-(1-methylpyrazol-4-yl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15N3O3/c1-21-10-12(8-20-21)16-11-24-17-14(16)5-2-6-15(17)18(22)19-9-13-4-3-7-23-13/h2-8,10-11H,9H2,1H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
XFQUGIDEBCRFRU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
321.11134135

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
321.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C=N1)C2=COC3=C2C=CC=C3C(=O)NCC4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C=N1)C2=COC3=C2C=CC=C3C(=O)NCC4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
73.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.11134135

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  17  8
11  18  8
12  15  8
14  15  8
2  20  8
2  24  8
20  22  8
22  23  8
23  24  8
4  17  8
4  6  8
6  18  8
7  12  8
7  8  8
7  9  8
8  13  8
9  10  8

$$$$