49798926
  -OEChem-04192405052D

 46 49  0     1  0  0  0  0  0999 V2000
    6.4103   -2.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5328    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4939   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5817   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5817    0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5328   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3039   -0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863   -1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765   -1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839    0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139    1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3901   -1.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3901    1.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -0.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3739    1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0344   -0.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839    3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6 13  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  0  0  0  0
 11 20  2  0  0  0  0
 11 33  1  0  0  0  0
 12 21  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  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>
49798926

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgAQAAAADCzBmgY/ltfMFECoArF3dAKCiC01MqAJyIHePMiObzaEvT+XOWjt9heYqaeY/67uIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-imidazol-1-yl-2-phenyl-ethyl)-6-methoxy-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1-imidazolyl)-2-phenylethyl]-6-methoxy-2-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-imidazol-1-yl-2-phenylethyl)-6-methoxy-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-imidazol-1-yl-2-phenylethyl)-6-methoxy-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-imidazol-1-yl-2-phenyl-ethyl)-6-methoxy-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-imidazol-1-yl-2-phenyl-ethyl)-6-methoxy-coumarilamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O3/c1-26-17-8-7-16-11-20(27-19(16)12-17)21(25)23-13-18(24-10-9-22-14-24)15-5-3-2-4-6-15/h2-12,14,18H,13H2,1H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
RGTDKGMZVYPMQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
361.14264148

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C=C(O2)C(=O)NCC(C3=CC=CC=C3)N4C=CN=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C=C(O2)C(=O)NCC(C3=CC=CC=C3)N4C=CN=C4

> <PUBCHEM_CACTVS_TPSA>
69.3

> <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>
1

> <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  15  8
1  17  8
10  19  8
11  20  8
12  21  8
15  18  8
16  17  8
16  18  8
16  23  8
17  24  8
19  22  8
20  22  8
23  26  8
24  25  8
25  26  8
4  12  8
4  13  8
6  13  8
6  21  8
7  8  3
9  10  8
9  11  8

$$$$