52181832
  -OEChem-05132423222D

 38 40  0     0  0  0  0  0  0999 V2000
   12.2619   -0.6970    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5630    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
    7.7619    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  0  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
    6.7619    0.1690    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
    9.2619   -0.6970    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
    2.8660    2.0350    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
    9.7619   -1.5630    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
    9.7619    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -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
   10.7619    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -0.4416    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
    8.0719    0.7059    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
    9.4519    0.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -2.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -2.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -2.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    0.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  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 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52181832

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgBQAAABrAjBnwQz0LbJkACoAydydACCgC2lEqQJmaE4dPiIaLLA3ZGUIQholgLIy7cYiICOggAAEAAQACAEAAAgACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-bromo-2-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-bromo-2-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(1<I>H</I>-benzimidazol-2-yl)ethyl]-4-bromo-2-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-bromo-2-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-bromanyl-2-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-bromo-2-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16BrN3O/c1-11-10-12(18)6-7-13(11)17(22)19-9-8-16-20-14-4-2-3-5-15(14)21-16/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
LNCHZSSRCQJLBW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
357.04767

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16BrN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
358.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)Br)C(=O)NCCC2=NC3=CC=CC=C3N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)Br)C(=O)NCCC2=NC3=CC=CC=C3N2

> <PUBCHEM_CACTVS_TPSA>
57.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.04767

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  14  8
11  15  8
11  18  8
13  16  8
14  17  8
15  19  8
16  17  8
18  21  8
19  22  8
21  22  8
3  7  8
3  9  8
5  10  8
5  7  8
9  10  8
9  13  8

$$$$