46913222
  -OEChem-05102415422D

 53 56  0     1  0  0  0  0  0999 V2000
    7.1962   -1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -6.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -6.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -4.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -4.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -6.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4 11  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 35  1  0  0  0  0
  9 14  2  0  0  0  0
  9 36  1  0  0  0  0
 10 15  2  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46913222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgAQAAAADCjBmgQ9kJfMEACoAjF3dACCgC01EqAJyIEYNMiIaDKAnRGUIQholgKIiacYiICOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-imidazol-1-yl-2-phenyl-ethyl)-4-[(E)-styryl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1-imidazolyl)-2-phenylethyl]-4-[(E)-2-phenylethenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-imidazol-1-yl-2-phenylethyl)-4-[(<I>E</I>)-2-phenylethenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-(2-imidazol-1-yl-2-phenylethyl)-4-[(E)-2-phenylethenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-imidazol-1-yl-2-phenyl-ethyl)-4-[(E)-2-phenylethenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-imidazol-1-yl-2-phenyl-ethyl)-4-[(E)-styryl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23N3O/c30-26(24-15-13-22(14-16-24)12-11-21-7-3-1-4-8-21)28-19-25(29-18-17-27-20-29)23-9-5-2-6-10-23/h1-18,20,25H,19H2,(H,28,30)/b12-11+

> <PUBCHEM_IUPAC_INCHIKEY>
YIBVZVMKYAKPQY-VAWYXSNFSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
393.184112366

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C=CC2=CC=C(C=C2)C(=O)NCC(C3=CC=CC=C3)N4C=CN=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)C(=O)NCC(C3=CC=CC=C3)N4C=CN=C4

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.184112366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  15  8
13  17  8
14  17  8
16  18  8
16  19  8
18  21  8
19  22  8
2  10  8
2  11  8
20  21  8
20  22  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
4  11  8
4  15  8
5  6  3
7  8  8
7  9  8
8  13  8
9  14  8

$$$$