46913220
  -OEChem-05052421112D

 42 45  0     1  0  0  0  0  0999 V2000
    4.6783    0.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6651    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
    6.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.4698    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
    6.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6651    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
    2.0000    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581    1.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581   -1.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023    0.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  0  0  0  0
 10 17  2  0  0  0  0
 10 31  1  0  0  0  0
 11 18  2  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  2  0  0  0  0
 16 21  2  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  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 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46913220

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgAQAAAADCzBmgQ9ltfMFECoArF3dAKCiC01MqAJyIHePMiObjKEvT+XOSjs1hOYqaeY36LuAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O2/c24-20(19-12-16-8-4-5-9-18(16)25-19)22-13-17(23-11-10-21-14-23)15-6-2-1-3-7-15/h1-12,14,17H,13H2,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IIVYMYBROOALQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
331.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
331.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CNC(=O)C2=CC3=CC=CC=C3O2)N4C=CN=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CNC(=O)C2=CC3=CC=CC=C3O2)N4C=CN=C4

> <PUBCHEM_CACTVS_TPSA>
60.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  14  8
1  20  8
10  17  8
11  18  8
14  19  8
15  19  8
15  20  8
15  22  8
16  21  8
17  21  8
20  23  8
22  24  8
23  25  8
24  25  8
3  11  8
3  12  8
5  12  8
5  18  8
6  7  3
8  10  8
8  9  8
9  16  8

$$$$