49798929
  -OEChem-04272401062D

 39 41  0     1  0  0  0  0  0999 V2000
    2.8660   -4.2694    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    4.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    3.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    3.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    4.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  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 27  1  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  2  0  0  0  0
 10 29  1  0  0  0  0
 11 16  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49798929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgBQAAABrCjBmgQ9kJfMEACoAjF3dACCgC01EqQJyIEYNOiIaDKAnRGUIQholgKIi7cYiICOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-bromo-N-(2-imidazol-1-yl-2-phenyl-ethyl)benzamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-bromo-<I>N</I>-(2-imidazol-1-yl-2-phenylethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-bromo-N-(2-imidazol-1-yl-2-phenylethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-bromanyl-N-(2-imidazol-1-yl-2-phenyl-ethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-bromo-N-(2-imidazol-1-yl-2-phenyl-ethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16BrN3O/c19-16-8-6-15(7-9-16)18(23)21-12-17(22-11-10-20-13-22)14-4-2-1-3-5-14/h1-11,13,17H,12H2,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
XZHBGIXXJLSHPH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
369.04767

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16BrN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
370.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CNC(=O)C2=CC=C(C=C2)Br)N3C=CN=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CNC(=O)C2=CC=C(C=C2)Br)N3C=CN=C3

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.04767

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

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

$$$$