52240596
  -OEChem-05082409442D

 35 37  0     0  0  0  0  0  0999 V2000
   11.2619   -2.4291    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.0350    0.0000 F   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
    4.6783    0.2303    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
    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
    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
    8.2619   -0.6970    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
    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   -1.5630    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
   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   -2.1000    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
   11.8819   -0.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  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 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52240596

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IQAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwBQAAABrAjBnwwx0LbJkACoAydydACCgC2lEqQJmaE4dPiIaLLA3ZGUIQholgLIy7cYiACOAAAAEAAAACAAAAAgAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-bromo-5-fluoro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-bromo-5-fluorobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(1<I>H</I>-benzimidazol-2-yl)ethyl]-3-bromo-5-fluorobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-bromo-5-fluorobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-bromanyl-5-fluoranyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-bromo-5-fluoro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13BrFN3O/c17-11-7-10(8-12(18)9-11)16(22)19-6-5-15-20-13-3-1-2-4-14(13)21-15/h1-4,7-9H,5-6H2,(H,19,22)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
DIITXRWGXLHPDI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
361.02260

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13BrFN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
362.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)NC(=N2)CCNC(=O)C3=CC(=CC(=C3)Br)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)NC(=N2)CCNC(=O)C3=CC(=CC(=C3)Br)F

> <PUBCHEM_CACTVS_TPSA>
57.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.02260

> <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  11  8
10  12  8
11  13  8
12  16  8
13  17  8
15  18  8
15  19  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
4  10  8
4  8  8
5  11  8
5  8  8

$$$$