60592421
  -OEChem-05072408172D

 35 37  0     1  0  0  0  0  0999 V2000
    6.7619   -1.5630    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.8398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.1690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.0350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2619    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    2.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60592421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgBQAAABrCjBnwQz0LbJkACoAydydACCgC2lEqQJmaE4dPiIaLLAnZGUIQholgLIy7cYiACOAAAAAAAAgCAAAAAAAAEAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-bromo-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-bromobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(1<I>H</I>-benzimidazol-2-yl)ethyl]-2-bromobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-bromobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-bromanyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-bromo-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14BrN3O/c1-10(15-19-13-8-4-5-9-14(13)20-15)18-16(21)11-6-2-3-7-12(11)17/h2-10H,1H3,(H,18,21)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
VHSBGNVOFYCSNA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
343.03202

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14BrN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
344.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC2=CC=CC=C2N1)NC(=O)C3=CC=CC=C3Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC2=CC=CC=C2N1)NC(=O)C3=CC=CC=C3Br

> <PUBCHEM_CACTVS_TPSA>
57.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.03202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  15  8
13  16  8
14  17  8
14  18  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
3  7  8
3  8  8
5  7  8
5  9  8
6  10  3
8  11  8
8  9  8
9  13  8

$$$$