49798928
  -OEChem-05082423242D

 42 45  0     1  0  0  0  0  0999 V2000
   12.2619   -0.1417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255   -2.5904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.1417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7619    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686   -1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6419   -0.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -1.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519    1.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -0.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7751   -2.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -1.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    1.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  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 30  1  0  0  0  0
  6 13  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 11 17  2  0  0  0  0
 11 32  1  0  0  0  0
 12 19  2  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 16 22  2  0  0  0  0
 16 35  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49798928

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgIQAAAADC7BmiQ9ltfMFECoArF3dAKCiC01N6AJyIHePsiObjKFvz+XOSjs1hOYqaeY36LuBAAAAAAIAAAIAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(4-chlorophenyl)-2-imidazol-1-yl-ethyl]benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(4-chlorophenyl)-2-(1-imidazolyl)ethyl]-2-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(4-chlorophenyl)-2-imidazol-1-yl-ethyl]-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(4-chlorophenyl)-2-imidazol-1-yl-ethyl]coumarilamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16ClN3O2/c21-16-7-5-14(6-8-16)17(24-10-9-22-13-24)12-23-20(25)19-11-15-3-1-2-4-18(15)26-19/h1-11,13,17H,12H2,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
RVPUKSFQKZNXOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
365.0931045

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
365.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=C(O2)C(=O)NCC(C3=CC=C(C=C3)Cl)N4C=CN=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C(O2)C(=O)NCC(C3=CC=C(C=C3)Cl)N4C=CN=C4

> <PUBCHEM_CACTVS_TPSA>
60.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.0931045

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  16  8
11  17  8
12  19  8
15  20  8
16  22  8
17  22  8
18  20  8
18  21  8
18  23  8
2  15  8
2  21  8
21  24  8
23  25  8
24  26  8
25  26  8
4  12  8
4  13  8
6  13  8
6  19  8
7  8  3
9  10  8
9  11  8

$$$$